GENERAL INFO

Title: 000060227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1184.02905034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8284 -0.9489 3.5147 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3029 -97.7772 -114.5853 2.8424 10.8865 4.2503

JOB |

Energies

Energy Value Units
SCF Done: -1184.02906960 Eh
Zero-point correction 0.229091 Eh
Thermal correction to Energy 0.245737 Eh
Thermal correction to Enthalpy 0.246681 Eh
Thermal correction to Gibbs Free Energy 0.181746 Eh
Sum of electronic and zero-point Energies -1183.799978 Eh
Sum of electronic and thermal Energies -1183.783333 Eh
Sum of electronic and thermal Enthalpies -1183.782389 Eh
Sum of electronic and thermal Free Energies -1183.847323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7468 0.8873 -3.5718 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5293 -97.8028 -114.1893 -3.0394 -12.1728 3.6013

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