GENERAL INFO

Title: 000299769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClNO3
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: -1207.46349133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2943 2.4271 -2.1474 3.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8030 -113.3530 -104.9241 -10.1895 10.3622 -4.3019

JOB |

Energies

Energy Value Units
SCF Done: -1207.46352241 Eh
Zero-point correction 0.284607 Eh
Thermal correction to Energy 0.303102 Eh
Thermal correction to Enthalpy 0.304046 Eh
Thermal correction to Gibbs Free Energy 0.235658 Eh
Sum of electronic and zero-point Energies -1207.178916 Eh
Sum of electronic and thermal Energies -1207.160420 Eh
Sum of electronic and thermal Enthalpies -1207.159476 Eh
Sum of electronic and thermal Free Energies -1207.227864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3563 -2.4981 2.0245 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5359 -110.7805 -105.9299 10.2984 -9.0237 -5.2956

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