GENERAL INFO

Title: 000018354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 O 1
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: -1034.03655283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4190 4.1407 -0.0008 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7758 -90.9693 -96.4893 -0.2669 0.0000 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1034.03655373 Eh
Zero-point correction 0.156856 Eh
Thermal correction to Energy 0.167896 Eh
Thermal correction to Enthalpy 0.168840 Eh
Thermal correction to Gibbs Free Energy 0.119390 Eh
Sum of electronic and zero-point Energies -1033.879698 Eh
Sum of electronic and thermal Energies -1033.868658 Eh
Sum of electronic and thermal Enthalpies -1033.867713 Eh
Sum of electronic and thermal Free Energies -1033.917164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4653 -4.1133 -0.0008 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6844 -90.8281 -96.4893 1.4653 0.0005 -0.0018

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