GENERAL INFO

Title: 000008796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 1
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: -915.095433229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8454 4.7543 -0.0007 6.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7831 -63.3582 -75.5315 -10.9471 0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -915.095402870 Eh
Zero-point correction 0.132030 Eh
Thermal correction to Energy 0.142305 Eh
Thermal correction to Enthalpy 0.143249 Eh
Thermal correction to Gibbs Free Energy 0.095343 Eh
Sum of electronic and zero-point Energies -914.963373 Eh
Sum of electronic and thermal Energies -914.953098 Eh
Sum of electronic and thermal Enthalpies -914.952154 Eh
Sum of electronic and thermal Free Energies -915.000060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0600 4.5725 0.0007 6.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9422 -64.1855 -75.5308 12.6420 0.0013 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License