GENERAL INFO

Title: 000155987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1184.09083928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7975 0.0680 -4.3314 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9812 -106.8922 -109.4812 -18.5045 7.8755 -2.8866

JOB |

Energies

Energy Value Units
SCF Done: -1184.09083662 Eh
Zero-point correction 0.232454 Eh
Thermal correction to Energy 0.248003 Eh
Thermal correction to Enthalpy 0.248947 Eh
Thermal correction to Gibbs Free Energy 0.188881 Eh
Sum of electronic and zero-point Energies -1183.858382 Eh
Sum of electronic and thermal Energies -1183.842833 Eh
Sum of electronic and thermal Enthalpies -1183.841889 Eh
Sum of electronic and thermal Free Energies -1183.901956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 0.2930 4.0873 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1967 -116.2678 -106.5972 18.2850 7.1815 2.8265

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