GENERAL INFO

Title: 000214984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O3
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: -1259.26321213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 -0.9270 1.0060 1.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9620 -130.4808 -102.1803 -3.0037 8.3643 2.6500

JOB |

Energies

Energy Value Units
SCF Done: -1259.26315509 Eh
Zero-point correction 0.236169 Eh
Thermal correction to Energy 0.252343 Eh
Thermal correction to Enthalpy 0.253287 Eh
Thermal correction to Gibbs Free Energy 0.189712 Eh
Sum of electronic and zero-point Energies -1259.026986 Eh
Sum of electronic and thermal Energies -1259.010812 Eh
Sum of electronic and thermal Enthalpies -1259.009868 Eh
Sum of electronic and thermal Free Energies -1259.073443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1700 -0.1095 1.3638 1.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9706 -117.0227 -115.7161 2.9498 7.8586 14.6705

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