GENERAL INFO

Title: 000232363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3
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: -1167.07786434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5374 -0.3097 0.3588 0.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3748 -100.6000 -100.2241 -7.1058 1.9623 -1.9890

JOB |

Energies

Energy Value Units
SCF Done: -1167.07781806 Eh
Zero-point correction 0.235053 Eh
Thermal correction to Energy 0.251612 Eh
Thermal correction to Enthalpy 0.252556 Eh
Thermal correction to Gibbs Free Energy 0.187750 Eh
Sum of electronic and zero-point Energies -1166.842765 Eh
Sum of electronic and thermal Energies -1166.826206 Eh
Sum of electronic and thermal Enthalpies -1166.825262 Eh
Sum of electronic and thermal Free Energies -1166.890068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 0.2662 -0.3873 0.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3026 -100.0986 -100.0300 3.9851 -5.2386 -1.6351

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