GENERAL INFO

Title: 000186137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 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: -1589.34257579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2877 -1.2107 0.2741 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2565 -121.7087 -113.8768 9.8497 -1.6538 1.7017

JOB |

Energies

Energy Value Units
SCF Done: -1589.34253866 Eh
Zero-point correction 0.225866 Eh
Thermal correction to Energy 0.242857 Eh
Thermal correction to Enthalpy 0.243801 Eh
Thermal correction to Gibbs Free Energy 0.180102 Eh
Sum of electronic and zero-point Energies -1589.116673 Eh
Sum of electronic and thermal Energies -1589.099682 Eh
Sum of electronic and thermal Enthalpies -1589.098738 Eh
Sum of electronic and thermal Free Energies -1589.162436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2857 -1.2422 0.0938 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8647 -122.0004 -113.5663 -10.2935 1.2990 0.6371

Report data Creative Commons License
This HTML file Creative Commons License