GENERAL INFO

Title: benomyl_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397380
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.399116040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 1.6296 0.3602 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9611 -125.7235 -126.7851 -0.7541 4.1809 -0.1853

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Energies

Energy Value Units
SCF Done: -989.399116040 Eh
Zero-point correction 0.318229 Eh
Thermal correction to Energy 0.338172 Eh
Thermal correction to Enthalpy 0.339116 Eh
Thermal correction to Gibbs Free Energy 0.267157 Eh
Sum of electronic and zero-point Energies -989.080887 Eh
Sum of electronic and thermal Energies -989.060944 Eh
Sum of electronic and thermal Enthalpies -989.060000 Eh
Sum of electronic and thermal Free Energies -989.131959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 1.6296 0.3602 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9610 -125.7235 -126.7851 -0.7541 4.1809 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -989.399116040 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 1.6296 0.3602 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9611 -125.7235 -126.7851 -0.7540 4.1809 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -989.399116040 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 1.6296 0.3602 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9611 -125.7235 -126.7851 -0.7540 4.1809 -0.1853

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.469076001 Eh

Energy Value Units
HF -989.469076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 1.5379 0.3097 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1782 -126.0048 -126.2773 -0.5703 4.1131 -0.2585

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