GENERAL INFO

Title: 000229805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O2
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: -991.447930354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0698 -1.8704 -0.2146 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1508 -96.3603 -74.7585 4.5211 -0.0800 -0.2918

JOB |

Energies

Energy Value Units
SCF Done: -991.447955789 Eh
Zero-point correction 0.159245 Eh
Thermal correction to Energy 0.170712 Eh
Thermal correction to Enthalpy 0.171656 Eh
Thermal correction to Gibbs Free Energy 0.120676 Eh
Sum of electronic and zero-point Energies -991.288711 Eh
Sum of electronic and thermal Energies -991.277244 Eh
Sum of electronic and thermal Enthalpies -991.276300 Eh
Sum of electronic and thermal Free Energies -991.327280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5914 -2.6522 0.4147 4.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8358 -92.3410 -75.0156 8.8429 -1.5651 2.2750

Report data Creative Commons License
This HTML file Creative Commons License