GENERAL INFO

Title: 000283113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180454
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: -1129.72735106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6847 -2.2066 -0.0269 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7241 -93.2019 -109.0530 4.8610 0.4297 0.4190

JOB |

Energies

Energy Value Units
SCF Done: -1129.72734349 Eh
Zero-point correction 0.221827 Eh
Thermal correction to Energy 0.236518 Eh
Thermal correction to Enthalpy 0.237462 Eh
Thermal correction to Gibbs Free Energy 0.179703 Eh
Sum of electronic and zero-point Energies -1129.505516 Eh
Sum of electronic and thermal Energies -1129.490825 Eh
Sum of electronic and thermal Enthalpies -1129.489881 Eh
Sum of electronic and thermal Free Energies -1129.547640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 1.9931 0.0106 2.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0854 -91.6772 -109.0731 -3.0500 -0.0007 0.0036

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