GENERAL INFO

Title: 000236231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136558
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: -1052.70683739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4536 -3.1621 0.0000 4.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8656 -84.9716 -91.8142 -1.7071 -0.0060 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1052.70681890 Eh
Zero-point correction 0.202507 Eh
Thermal correction to Energy 0.216981 Eh
Thermal correction to Enthalpy 0.217925 Eh
Thermal correction to Gibbs Free Energy 0.159855 Eh
Sum of electronic and zero-point Energies -1052.504312 Eh
Sum of electronic and thermal Energies -1052.489838 Eh
Sum of electronic and thermal Enthalpies -1052.488894 Eh
Sum of electronic and thermal Free Energies -1052.546964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5633 3.0379 0.0000 4.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1261 -84.7269 -91.8135 -0.7340 0.0058 -0.0014

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