GENERAL INFO

Title: 000296725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2
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: -1050.30400605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8416 0.1578 0.8716 4.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4101 -86.5702 -89.8302 -3.5788 16.1784 0.5164

JOB |

Energies

Energy Value Units
SCF Done: -1050.30400263 Eh
Zero-point correction 0.158863 Eh
Thermal correction to Energy 0.171411 Eh
Thermal correction to Enthalpy 0.172355 Eh
Thermal correction to Gibbs Free Energy 0.118401 Eh
Sum of electronic and zero-point Energies -1050.145140 Eh
Sum of electronic and thermal Energies -1050.132591 Eh
Sum of electronic and thermal Enthalpies -1050.131647 Eh
Sum of electronic and thermal Free Energies -1050.185602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8596 0.0470 0.7792 4.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4989 -85.0278 -87.1416 -14.4563 -3.1874 -1.2653

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