GENERAL INFO

Title: 000213323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2
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: -1166.85580352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6630 -1.6950 0.1143 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7653 -110.6809 -101.1538 5.4417 0.2469 -0.4974

JOB |

Energies

Energy Value Units
SCF Done: -1166.85583921 Eh
Zero-point correction 0.218452 Eh
Thermal correction to Energy 0.234725 Eh
Thermal correction to Enthalpy 0.235669 Eh
Thermal correction to Gibbs Free Energy 0.173456 Eh
Sum of electronic and zero-point Energies -1166.637388 Eh
Sum of electronic and thermal Energies -1166.621115 Eh
Sum of electronic and thermal Enthalpies -1166.620170 Eh
Sum of electronic and thermal Free Energies -1166.682383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5154 1.8925 -0.2657 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2752 -109.3084 -102.3481 5.7970 -1.7637 3.1800

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