GENERAL INFO

Title: 000068688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 4
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: -1280.26612948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7045 1.2163 -0.3904 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1396 -121.8716 -112.4541 -13.9443 5.8551 -7.1903

JOB |

Energies

Energy Value Units
SCF Done: -1280.26611606 Eh
Zero-point correction 0.244888 Eh
Thermal correction to Energy 0.262613 Eh
Thermal correction to Enthalpy 0.263557 Eh
Thermal correction to Gibbs Free Energy 0.197765 Eh
Sum of electronic and zero-point Energies -1280.021228 Eh
Sum of electronic and thermal Energies -1280.003503 Eh
Sum of electronic and thermal Enthalpies -1280.002559 Eh
Sum of electronic and thermal Free Energies -1280.068351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 -2.3375 -0.3753 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0404 -104.5158 -112.4833 -20.9304 -1.8534 8.8704

Report data Creative Commons License
This HTML file Creative Commons License