GENERAL INFO

Title: 000123767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 1
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: -1054.82761607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2031 2.3252 2.9822 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8571 -88.4589 -104.4669 0.6954 -1.2873 -0.0962

JOB |

Energies

Energy Value Units
SCF Done: -1054.82762673 Eh
Zero-point correction 0.233709 Eh
Thermal correction to Energy 0.247602 Eh
Thermal correction to Enthalpy 0.248547 Eh
Thermal correction to Gibbs Free Energy 0.193621 Eh
Sum of electronic and zero-point Energies -1054.593917 Eh
Sum of electronic and thermal Energies -1054.580024 Eh
Sum of electronic and thermal Enthalpies -1054.579080 Eh
Sum of electronic and thermal Free Energies -1054.634006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1057 -2.5396 -2.8073 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8691 -87.6746 -104.4173 -0.9837 0.9584 -0.8364

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