GENERAL INFO

Title: 000262703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO3
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: -1009.98963297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0418 -3.8909 -0.0017 6.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6823 -70.9371 -76.1985 10.4580 -0.0058 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1009.98963092 Eh
Zero-point correction 0.121316 Eh
Thermal correction to Energy 0.132487 Eh
Thermal correction to Enthalpy 0.133431 Eh
Thermal correction to Gibbs Free Energy 0.083812 Eh
Sum of electronic and zero-point Energies -1009.868315 Eh
Sum of electronic and thermal Energies -1009.857144 Eh
Sum of electronic and thermal Enthalpies -1009.856200 Eh
Sum of electronic and thermal Free Energies -1009.905819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2125 4.7765 0.0017 6.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9988 -66.0310 -76.1994 -5.9610 0.0063 0.0004

Report data Creative Commons License
This HTML file Creative Commons License