GENERAL INFO

Title: 000291743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO2
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: -1169.23128770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0484 2.7266 -0.1517 2.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1195 -104.5453 -114.8392 10.5128 -6.4136 3.1734

JOB |

Energies

Energy Value Units
SCF Done: -1169.23128930 Eh
Zero-point correction 0.263359 Eh
Thermal correction to Energy 0.281444 Eh
Thermal correction to Enthalpy 0.282388 Eh
Thermal correction to Gibbs Free Energy 0.214347 Eh
Sum of electronic and zero-point Energies -1168.967931 Eh
Sum of electronic and thermal Energies -1168.949845 Eh
Sum of electronic and thermal Enthalpies -1168.948901 Eh
Sum of electronic and thermal Free Energies -1169.016942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 2.7236 0.1895 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3545 -105.6285 -113.9426 11.7726 -5.0542 4.1030

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