GENERAL INFO

Title: 000271813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171739
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: -1051.37829780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 5.6895 0.8523 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5867 -90.2789 -91.8081 5.6127 8.6058 -0.8479

JOB |

Energies

Energy Value Units
SCF Done: -1051.37832939 Eh
Zero-point correction 0.179498 Eh
Thermal correction to Energy 0.192822 Eh
Thermal correction to Enthalpy 0.193766 Eh
Thermal correction to Gibbs Free Energy 0.136448 Eh
Sum of electronic and zero-point Energies -1051.198831 Eh
Sum of electronic and thermal Energies -1051.185507 Eh
Sum of electronic and thermal Enthalpies -1051.184563 Eh
Sum of electronic and thermal Free Energies -1051.241881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0837 -5.2090 -0.7204 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4148 -88.0181 -90.3682 5.9864 -7.7022 -1.1233

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