GENERAL INFO

Title: 000255642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO2
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: -1202.53596088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 5.8324 0.0001 5.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2575 -120.8612 -113.1767 -7.5068 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1202.53591317 Eh
Zero-point correction 0.183026 Eh
Thermal correction to Energy 0.197175 Eh
Thermal correction to Enthalpy 0.198120 Eh
Thermal correction to Gibbs Free Energy 0.141304 Eh
Sum of electronic and zero-point Energies -1202.352887 Eh
Sum of electronic and thermal Energies -1202.338738 Eh
Sum of electronic and thermal Enthalpies -1202.337794 Eh
Sum of electronic and thermal Free Energies -1202.394609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -5.9136 0.0001 5.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8336 -123.9385 -113.1768 -2.0296 -0.0010 -0.0006

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