GENERAL INFO

Title: 000237189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO2
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: -1051.48780904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 5.5509 -0.1915 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2157 -87.8905 -86.8716 -14.7761 -4.4378 -3.7363

JOB |

Energies

Energy Value Units
SCF Done: -1051.48773665 Eh
Zero-point correction 0.182459 Eh
Thermal correction to Energy 0.194966 Eh
Thermal correction to Enthalpy 0.195910 Eh
Thermal correction to Gibbs Free Energy 0.140806 Eh
Sum of electronic and zero-point Energies -1051.305278 Eh
Sum of electronic and thermal Energies -1051.292771 Eh
Sum of electronic and thermal Enthalpies -1051.291827 Eh
Sum of electronic and thermal Free Energies -1051.346931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 5.5050 0.7329 5.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9101 -86.3064 -87.0096 -15.4418 -5.6680 -2.4181

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