GENERAL INFO

Title: 000180056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1052.70153943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5431 2.5691 -0.0008 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2942 -84.9735 -92.1009 1.0504 -0.0021 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1052.70153784 Eh
Zero-point correction 0.203085 Eh
Thermal correction to Energy 0.217389 Eh
Thermal correction to Enthalpy 0.218333 Eh
Thermal correction to Gibbs Free Energy 0.159830 Eh
Sum of electronic and zero-point Energies -1052.498452 Eh
Sum of electronic and thermal Energies -1052.484149 Eh
Sum of electronic and thermal Enthalpies -1052.483204 Eh
Sum of electronic and thermal Free Energies -1052.541708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5700 2.5315 -0.0001 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4978 -84.7773 -92.1007 -0.2369 0.0007 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License