GENERAL INFO

Title: 000298891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H20Cl4
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: -2993.42175649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8059 0.0007 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6566 -228.8750 -213.4607 0.0042 3.4146 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -2993.42173252 Eh
Zero-point correction 0.398387 Eh
Thermal correction to Energy 0.427251 Eh
Thermal correction to Enthalpy 0.428195 Eh
Thermal correction to Gibbs Free Energy 0.338511 Eh
Sum of electronic and zero-point Energies -2993.023346 Eh
Sum of electronic and thermal Energies -2992.994481 Eh
Sum of electronic and thermal Enthalpies -2992.993537 Eh
Sum of electronic and thermal Free Energies -2993.083222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.8059 0.0002 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8750 -228.7149 -213.2432 0.0008 -4.0435 -0.0005

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