GENERAL INFO

Title: 000136010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 16
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: -1151.34398890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -0.0223 -0.0003 0.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5013 -143.2107 -183.4982 -0.0752 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1151.34398822 Eh
Zero-point correction 0.356651 Eh
Thermal correction to Energy 0.375869 Eh
Thermal correction to Enthalpy 0.376813 Eh
Thermal correction to Gibbs Free Energy 0.309850 Eh
Sum of electronic and zero-point Energies -1150.987337 Eh
Sum of electronic and thermal Energies -1150.968119 Eh
Sum of electronic and thermal Enthalpies -1150.967175 Eh
Sum of electronic and thermal Free Energies -1151.034138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 -0.0223 0.0003 0.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5012 -143.2109 -183.4982 0.0759 0.0002 0.0013

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