GENERAL INFO

Title: 000289437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.91966865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0783 -0.8770 0.3784 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9795 -108.2542 -117.0881 3.2446 -2.0707 4.3504

JOB |

Energies

Energy Value Units
SCF Done: -1242.91969725 Eh
Zero-point correction 0.230089 Eh
Thermal correction to Energy 0.246052 Eh
Thermal correction to Enthalpy 0.246996 Eh
Thermal correction to Gibbs Free Energy 0.184711 Eh
Sum of electronic and zero-point Energies -1242.689608 Eh
Sum of electronic and thermal Energies -1242.673645 Eh
Sum of electronic and thermal Enthalpies -1242.672701 Eh
Sum of electronic and thermal Free Energies -1242.734986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0838 -0.7241 0.5862 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7508 -106.5649 -118.7642 2.1609 -2.8429 1.2103

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