GENERAL INFO

Title: 000079674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 3
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: -1008.77194738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4605 1.0128 -0.0871 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8584 -84.3119 -74.8431 4.2651 1.1927 -0.7681

JOB |

Energies

Energy Value Units
SCF Done: -1008.77191588 Eh
Zero-point correction 0.098672 Eh
Thermal correction to Energy 0.109129 Eh
Thermal correction to Enthalpy 0.110073 Eh
Thermal correction to Gibbs Free Energy 0.061094 Eh
Sum of electronic and zero-point Energies -1008.673244 Eh
Sum of electronic and thermal Energies -1008.662787 Eh
Sum of electronic and thermal Enthalpies -1008.661842 Eh
Sum of electronic and thermal Free Energies -1008.710822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2789 -1.4685 -0.3093 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3336 -83.1794 -75.0981 3.8937 -2.1417 0.7734

Report data Creative Commons License
This HTML file Creative Commons License