GENERAL INFO

Title: 000287596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO2
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: -1013.43463956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 1.3719 0.7753 1.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8892 -79.1339 -88.1274 -8.3869 -4.6839 1.5515

JOB |

Energies

Energy Value Units
SCF Done: -1013.43457184 Eh
Zero-point correction 0.175341 Eh
Thermal correction to Energy 0.188172 Eh
Thermal correction to Enthalpy 0.189117 Eh
Thermal correction to Gibbs Free Energy 0.133951 Eh
Sum of electronic and zero-point Energies -1013.259231 Eh
Sum of electronic and thermal Energies -1013.246399 Eh
Sum of electronic and thermal Enthalpies -1013.245455 Eh
Sum of electronic and thermal Free Energies -1013.300621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7217 -0.7031 -1.3552 1.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1402 -83.7587 -85.3319 4.7625 9.2137 3.9784

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