GENERAL INFO

Title: 000257327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.85305048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8504 1.5756 0.3656 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6628 -107.6741 -96.3338 1.1036 0.7183 -0.1183

JOB |

Energies

Energy Value Units
SCF Done: -1091.85300790 Eh
Zero-point correction 0.228796 Eh
Thermal correction to Energy 0.244137 Eh
Thermal correction to Enthalpy 0.245082 Eh
Thermal correction to Gibbs Free Energy 0.185042 Eh
Sum of electronic and zero-point Energies -1091.624212 Eh
Sum of electronic and thermal Energies -1091.608870 Eh
Sum of electronic and thermal Enthalpies -1091.607926 Eh
Sum of electronic and thermal Free Energies -1091.667966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2903 -2.7815 0.0007 5.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8229 -108.9436 -96.2367 0.9028 0.0068 -0.0137

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