GENERAL INFO

Title: 000282448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191310
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: -2993.46707788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 1.3873 -0.1419 1.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3297 -223.1430 -217.1570 -5.6698 -4.9900 9.4110

JOB |

Energies

Energy Value Units
SCF Done: -2993.46700218 Eh
Zero-point correction 0.400242 Eh
Thermal correction to Energy 0.428804 Eh
Thermal correction to Enthalpy 0.429749 Eh
Thermal correction to Gibbs Free Energy 0.340903 Eh
Sum of electronic and zero-point Energies -2993.066760 Eh
Sum of electronic and thermal Energies -2993.038198 Eh
Sum of electronic and thermal Enthalpies -2993.037254 Eh
Sum of electronic and thermal Free Energies -2993.126099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -1.2128 0.5369 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8995 -229.5621 -210.7428 1.1900 7.1950 -1.8027

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