GENERAL INFO

Title: 000140701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 22
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: -1459.31947835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2698 0.0001 0.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8767 -187.5150 -228.0956 0.0033 7.0093 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1459.31951143 Eh
Zero-point correction 0.466208 Eh
Thermal correction to Energy 0.492099 Eh
Thermal correction to Enthalpy 0.493043 Eh
Thermal correction to Gibbs Free Energy 0.413051 Eh
Sum of electronic and zero-point Energies -1458.853304 Eh
Sum of electronic and thermal Energies -1458.827413 Eh
Sum of electronic and thermal Enthalpies -1458.826469 Eh
Sum of electronic and thermal Free Energies -1458.906461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.2704 0.0000 0.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9635 -187.5208 -226.0123 0.0008 11.2343 -0.0017

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