GENERAL INFO

Title: 000039413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 2
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: -1129.97385829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 3.7862 2.9988 4.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0161 -96.3968 -101.9542 16.4219 14.6408 5.5173

JOB |

Energies

Energy Value Units
SCF Done: -1129.97385954 Eh
Zero-point correction 0.235950 Eh
Thermal correction to Energy 0.252540 Eh
Thermal correction to Enthalpy 0.253484 Eh
Thermal correction to Gibbs Free Energy 0.188058 Eh
Sum of electronic and zero-point Energies -1129.737910 Eh
Sum of electronic and thermal Energies -1129.721320 Eh
Sum of electronic and thermal Enthalpies -1129.720376 Eh
Sum of electronic and thermal Free Energies -1129.785802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7496 3.7527 -3.0483 4.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8807 -96.9630 -101.9738 -16.9480 15.6232 -5.3467

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