GENERAL INFO

Title: 000235085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2
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: -1090.76151777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8615 -1.3979 -1.8018 5.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9826 -92.9531 -99.6234 -24.3978 12.2849 -4.3459

JOB |

Energies

Energy Value Units
SCF Done: -1090.76154421 Eh
Zero-point correction 0.208155 Eh
Thermal correction to Energy 0.222401 Eh
Thermal correction to Enthalpy 0.223345 Eh
Thermal correction to Gibbs Free Energy 0.164408 Eh
Sum of electronic and zero-point Energies -1090.553389 Eh
Sum of electronic and thermal Energies -1090.539143 Eh
Sum of electronic and thermal Enthalpies -1090.538199 Eh
Sum of electronic and thermal Free Energies -1090.597136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0376 1.4005 -1.2239 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2645 -97.8143 -95.3890 -21.9127 -16.5520 4.5486

Report data Creative Commons License
This HTML file Creative Commons License