GENERAL INFO

Title: chloramben_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378155
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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: -1395.57524534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 1.7028 -1.3119 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -64.5038 -86.5477 3.9809 3.1422 -2.4632

JOB |

Energies

Energy Value Units
SCF Done: -1395.57524534 Eh
Zero-point correction 0.112390 Eh
Thermal correction to Energy 0.123481 Eh
Thermal correction to Enthalpy 0.124425 Eh
Thermal correction to Gibbs Free Energy 0.074420 Eh
Sum of electronic and zero-point Energies -1395.462856 Eh
Sum of electronic and thermal Energies -1395.451764 Eh
Sum of electronic and thermal Enthalpies -1395.450820 Eh
Sum of electronic and thermal Free Energies -1395.500825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 1.7028 -1.3119 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -64.5038 -86.5477 3.9809 3.1422 -2.4632

JOB |

Energies

Energy Value Units
SCF Done: -1395.57524534 Eh

Energy Value Units
HF -1395.5752453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 1.7028 -1.3119 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -64.5038 -86.5477 3.9809 3.1422 -2.4632

JOB |

Energies

Energy Value Units
SCF Done: -1395.57524534 Eh

Energy Value Units
HF -1395.5752453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 1.7028 -1.3119 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -64.5038 -86.5477 3.9809 3.1422 -2.4632

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1395.61966276 Eh

Energy Value Units
HF -1395.6196628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0817 1.6603 -1.2712 2.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7809 -64.5878 -85.9808 3.8485 3.0158 -2.1614

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