GENERAL INFO

Title: 000216483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.87985150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1772 -0.6163 -0.0761 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9756 -115.3824 -112.9646 -18.8494 -3.1605 -4.7457

JOB |

Energies

Energy Value Units
SCF Done: -1183.87986455 Eh
Zero-point correction 0.217527 Eh
Thermal correction to Energy 0.232474 Eh
Thermal correction to Enthalpy 0.233419 Eh
Thermal correction to Gibbs Free Energy 0.174931 Eh
Sum of electronic and zero-point Energies -1183.662338 Eh
Sum of electronic and thermal Energies -1183.647390 Eh
Sum of electronic and thermal Enthalpies -1183.646446 Eh
Sum of electronic and thermal Free Energies -1183.704933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 0.8993 0.0726 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3163 -104.6902 -112.5727 21.2821 3.8057 -3.4920

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