GENERAL INFO

Title: 000111101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 16 Cl 2 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: -2221.49912545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0764 3.7459 -3.1566 5.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6742 -191.8743 -212.6150 18.3314 7.9781 -1.7363

JOB |

Energies

Energy Value Units
SCF Done: -2221.49907763 Eh
Zero-point correction 0.361643 Eh
Thermal correction to Energy 0.388057 Eh
Thermal correction to Enthalpy 0.389002 Eh
Thermal correction to Gibbs Free Energy 0.302989 Eh
Sum of electronic and zero-point Energies -2221.137434 Eh
Sum of electronic and thermal Energies -2221.111020 Eh
Sum of electronic and thermal Enthalpies -2221.110076 Eh
Sum of electronic and thermal Free Energies -2221.196088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 -3.7631 3.1626 5.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0853 -186.7661 -211.7509 -13.6404 -4.2847 -1.5459

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