GENERAL INFO

Title: 000220747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO3
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: -1127.73851420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 2.5192 0.6714 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3101 -93.5101 -92.7006 4.9478 0.9863 4.5957

JOB |

Energies

Energy Value Units
SCF Done: -1127.73850969 Eh
Zero-point correction 0.205600 Eh
Thermal correction to Energy 0.220705 Eh
Thermal correction to Enthalpy 0.221649 Eh
Thermal correction to Gibbs Free Energy 0.161519 Eh
Sum of electronic and zero-point Energies -1127.532910 Eh
Sum of electronic and thermal Energies -1127.517805 Eh
Sum of electronic and thermal Enthalpies -1127.516860 Eh
Sum of electronic and thermal Free Energies -1127.576991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 2.2370 1.2809 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0320 -95.3926 -90.5873 3.6440 2.8888 3.9436

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