GENERAL INFO

Title: 000085505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54204
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: -1008.76861575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4922 -1.9688 -0.0022 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5881 -70.5666 -74.3859 -4.4053 0.0060 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1008.76864434 Eh
Zero-point correction 0.098788 Eh
Thermal correction to Energy 0.108261 Eh
Thermal correction to Enthalpy 0.109205 Eh
Thermal correction to Gibbs Free Energy 0.063048 Eh
Sum of electronic and zero-point Energies -1008.669856 Eh
Sum of electronic and thermal Energies -1008.660384 Eh
Sum of electronic and thermal Enthalpies -1008.659440 Eh
Sum of electronic and thermal Free Energies -1008.705597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 -2.1797 0.0022 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8566 -73.2998 -74.3861 8.2943 0.0065 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License