GENERAL INFO

Title: 000222372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1052.69466091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3761 -2.1883 -0.1890 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5130 -88.2387 -91.8999 0.8526 0.1180 -0.3122

JOB |

Energies

Energy Value Units
SCF Done: -1052.69472019 Eh
Zero-point correction 0.203450 Eh
Thermal correction to Energy 0.217515 Eh
Thermal correction to Enthalpy 0.218460 Eh
Thermal correction to Gibbs Free Energy 0.160904 Eh
Sum of electronic and zero-point Energies -1052.491271 Eh
Sum of electronic and thermal Energies -1052.477205 Eh
Sum of electronic and thermal Enthalpies -1052.476261 Eh
Sum of electronic and thermal Free Energies -1052.533816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 3.3204 0.0095 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9028 -88.4463 -91.8747 4.0636 -0.0300 0.0111

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