GENERAL INFO

Title: hymexazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380979
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H5NO2
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: -360.694682050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 0.4463 0.8363 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9289 -37.8741 -41.2737 6.0820 0.9263 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -360.694682050 Eh
Zero-point correction 0.089770 Eh
Thermal correction to Energy 0.096042 Eh
Thermal correction to Enthalpy 0.096986 Eh
Thermal correction to Gibbs Free Energy 0.059654 Eh
Sum of electronic and zero-point Energies -360.604912 Eh
Sum of electronic and thermal Energies -360.598640 Eh
Sum of electronic and thermal Enthalpies -360.597696 Eh
Sum of electronic and thermal Free Energies -360.635029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 0.4463 0.8363 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9289 -37.8741 -41.2737 6.0820 0.9263 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -360.694682050 Eh

Energy Value Units
HF -360.694682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 0.4463 0.8363 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9289 -37.8741 -41.2737 6.0820 0.9263 2.1186

JOB |

Energies

Energy Value Units
SCF Done: -360.694682050 Eh

Energy Value Units
HF -360.694682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 0.4463 0.8363 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9289 -37.8741 -41.2737 6.0820 0.9263 2.1186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -360.721191748 Eh

Energy Value Units
HF -360.7211917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4701 0.4898 0.7807 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7690 -37.7205 -41.0793 5.8982 0.8590 2.0250

Report data Creative Commons License
This HTML file Creative Commons License