GENERAL INFO

Title: 000261781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO2
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: -1148.46072982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1718 -2.1807 0.0272 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5435 -95.6435 -107.9498 -5.3635 0.2299 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -1148.46070180 Eh
Zero-point correction 0.188554 Eh
Thermal correction to Energy 0.202002 Eh
Thermal correction to Enthalpy 0.202946 Eh
Thermal correction to Gibbs Free Energy 0.147726 Eh
Sum of electronic and zero-point Energies -1148.272148 Eh
Sum of electronic and thermal Energies -1148.258700 Eh
Sum of electronic and thermal Enthalpies -1148.257756 Eh
Sum of electronic and thermal Free Energies -1148.312976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 2.0763 -0.0007 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4840 -94.6495 -107.9589 -3.9929 -0.0137 -0.0016

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