GENERAL INFO

Title: 000231511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.77963320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3650 1.5463 -0.0016 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4129 -114.1534 -102.2195 -6.0391 -0.0038 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1129.77960897 Eh
Zero-point correction 0.221531 Eh
Thermal correction to Energy 0.235300 Eh
Thermal correction to Enthalpy 0.236244 Eh
Thermal correction to Gibbs Free Energy 0.179806 Eh
Sum of electronic and zero-point Energies -1129.558078 Eh
Sum of electronic and thermal Energies -1129.544309 Eh
Sum of electronic and thermal Enthalpies -1129.543365 Eh
Sum of electronic and thermal Free Energies -1129.599803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1156 -2.2377 -0.0005 5.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4118 -116.2081 -102.2195 4.2358 -0.0012 0.0024

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