GENERAL INFO

Title: 000054778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 2
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: -1129.93896912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0069 3.8622 0.8232 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0051 -106.5190 -97.0028 5.0342 2.5991 -4.7294

JOB |

Energies

Energy Value Units
SCF Done: -1129.93898680 Eh
Zero-point correction 0.235643 Eh
Thermal correction to Energy 0.251331 Eh
Thermal correction to Enthalpy 0.252275 Eh
Thermal correction to Gibbs Free Energy 0.191678 Eh
Sum of electronic and zero-point Energies -1129.703343 Eh
Sum of electronic and thermal Energies -1129.687656 Eh
Sum of electronic and thermal Enthalpies -1129.686712 Eh
Sum of electronic and thermal Free Energies -1129.747309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 -3.3763 2.0087 4.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0355 -101.6660 -100.9807 3.8156 -4.2133 6.4571

Report data Creative Commons License
This HTML file Creative Commons License