GENERAL INFO

Title: 000104436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 1 O 2
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: -1128.81607462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6807 -1.5234 0.9211 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5527 -102.3550 -100.0095 -1.1867 -2.5618 1.2465

JOB |

Energies

Energy Value Units
SCF Done: -1128.81611869 Eh
Zero-point correction 0.214044 Eh
Thermal correction to Energy 0.229048 Eh
Thermal correction to Enthalpy 0.229992 Eh
Thermal correction to Gibbs Free Energy 0.171809 Eh
Sum of electronic and zero-point Energies -1128.602075 Eh
Sum of electronic and thermal Energies -1128.587070 Eh
Sum of electronic and thermal Enthalpies -1128.586126 Eh
Sum of electronic and thermal Free Energies -1128.644310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7576 1.3700 1.0147 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1224 -102.6940 -100.3494 -1.3257 3.3044 -1.1612

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