GENERAL INFO

Title: 000061399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 12 Cl 4 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: -3291.36089250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6809 0.0001 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3120 -243.2009 -259.7213 0.0010 9.7538 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -3291.36089078 Eh
Zero-point correction 0.346744 Eh
Thermal correction to Energy 0.376085 Eh
Thermal correction to Enthalpy 0.377030 Eh
Thermal correction to Gibbs Free Energy 0.286436 Eh
Sum of electronic and zero-point Energies -3291.014147 Eh
Sum of electronic and thermal Energies -3290.984805 Eh
Sum of electronic and thermal Enthalpies -3290.983861 Eh
Sum of electronic and thermal Free Energies -3291.074455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6809 0.0001 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4560 -245.1431 -259.5773 0.0001 9.4563 0.0005

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