GENERAL INFO

Title: benomyl_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397382
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: -989.399116009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6288 0.3586 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836

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Energies

Energy Value Units
SCF Done: -989.399116009 Eh
Zero-point correction 0.318229 Eh
Thermal correction to Energy 0.338171 Eh
Thermal correction to Enthalpy 0.339115 Eh
Thermal correction to Gibbs Free Energy 0.267164 Eh
Sum of electronic and zero-point Energies -989.080887 Eh
Sum of electronic and thermal Energies -989.060945 Eh
Sum of electronic and thermal Enthalpies -989.060001 Eh
Sum of electronic and thermal Free Energies -989.131952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6288 0.3586 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836

JOB |

Energies

Energy Value Units
SCF Done: -989.399116009 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6288 0.3586 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836

JOB |

Energies

Energy Value Units
SCF Done: -989.399116009 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6288 0.3586 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9607 -125.7227 -126.7850 0.7569 -4.1803 -0.1836

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469075052 Eh

Energy Value Units
HF -989.4690751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 1.5372 0.3081 1.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1779 -126.0042 -126.2771 0.5733 -4.1126 -0.2566

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