GENERAL INFO

Title: 000180626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1359.95967960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2866 0.4488 2.0180 3.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4927 -138.2329 -121.0835 -3.5903 -3.3885 -9.9075

JOB |

Energies

Energy Value Units
SCF Done: -1359.95963616 Eh
Zero-point correction 0.322298 Eh
Thermal correction to Energy 0.344245 Eh
Thermal correction to Enthalpy 0.345189 Eh
Thermal correction to Gibbs Free Energy 0.267084 Eh
Sum of electronic and zero-point Energies -1359.637339 Eh
Sum of electronic and thermal Energies -1359.615391 Eh
Sum of electronic and thermal Enthalpies -1359.614447 Eh
Sum of electronic and thermal Free Energies -1359.692553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4866 1.7224 0.5958 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5389 -136.7287 -122.1040 -5.7821 -0.4483 10.6378

Report data Creative Commons License
This HTML file Creative Commons License