GENERAL INFO

Title: 000008553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 O 2
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: -1147.24900149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0457 -0.6612 0.0001 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0929 -112.2640 -106.0381 -7.6636 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1147.24896629 Eh
Zero-point correction 0.166802 Eh
Thermal correction to Energy 0.179477 Eh
Thermal correction to Enthalpy 0.180421 Eh
Thermal correction to Gibbs Free Energy 0.127060 Eh
Sum of electronic and zero-point Energies -1147.082164 Eh
Sum of electronic and thermal Energies -1147.069489 Eh
Sum of electronic and thermal Enthalpies -1147.068545 Eh
Sum of electronic and thermal Free Energies -1147.121907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0816 0.5360 0.0001 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4868 -111.1813 -106.0383 -8.8653 0.0006 -0.0002

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