GENERAL INFO

Title: terbacil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
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: -1071.19836033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 2.9501 1.2821 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3677 -96.9019 -91.8450 13.8049 -0.9317 -0.3053

JOB |

Energies

Energy Value Units
SCF Done: -1071.19836033 Eh
Zero-point correction 0.216158 Eh
Thermal correction to Energy 0.230858 Eh
Thermal correction to Enthalpy 0.231802 Eh
Thermal correction to Gibbs Free Energy 0.173949 Eh
Sum of electronic and zero-point Energies -1070.982203 Eh
Sum of electronic and thermal Energies -1070.967503 Eh
Sum of electronic and thermal Enthalpies -1070.966559 Eh
Sum of electronic and thermal Free Energies -1071.024411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 2.9501 1.2820 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3677 -96.9019 -91.8450 13.8049 -0.9317 -0.3053

JOB |

Energies

Energy Value Units
SCF Done: -1071.19836033 Eh

Energy Value Units
HF -1071.1983603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 2.9501 1.2821 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3677 -96.9019 -91.8450 13.8049 -0.9317 -0.3053

JOB |

Energies

Energy Value Units
SCF Done: -1071.19836033 Eh

Energy Value Units
HF -1071.1983603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 2.9501 1.2821 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3677 -96.9019 -91.8450 13.8049 -0.9317 -0.3053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.24526496 Eh

Energy Value Units
HF -1071.245265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7883 2.8838 1.2566 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6080 -96.5716 -91.4509 13.5662 -0.9308 -0.2551

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