GENERAL INFO

Title: benomyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251758
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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: -989.399227412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.4917 0.4221 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6726 -122.4098 -127.1454 6.4643 -2.3485 -1.1385

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Energies

Energy Value Units
SCF Done: -989.399227412 Eh
Zero-point correction 0.318574 Eh
Thermal correction to Energy 0.338306 Eh
Thermal correction to Enthalpy 0.339250 Eh
Thermal correction to Gibbs Free Energy 0.268376 Eh
Sum of electronic and zero-point Energies -989.080653 Eh
Sum of electronic and thermal Energies -989.060921 Eh
Sum of electronic and thermal Enthalpies -989.059977 Eh
Sum of electronic and thermal Free Energies -989.130851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.4917 0.4221 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6726 -122.4097 -127.1454 6.4643 -2.3486 -1.1385

JOB |

Energies

Energy Value Units
SCF Done: -989.399227412 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.4917 0.4221 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6726 -122.4097 -127.1454 6.4643 -2.3485 -1.1385

JOB |

Energies

Energy Value Units
SCF Done: -989.399227412 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.4917 0.4221 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6726 -122.4097 -127.1454 6.4643 -2.3485 -1.1385

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469042122 Eh

Energy Value Units
HF -989.4690421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 1.4450 0.3834 1.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7696 -122.8036 -126.6368 6.3616 -2.2673 -1.2274

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