GENERAL INFO

Title: 000136036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18
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: -1152.50385334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5232 -143.7876 -185.8482 0.0002 0.0004 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1152.50385334 Eh
Zero-point correction 0.377019 Eh
Thermal correction to Energy 0.397692 Eh
Thermal correction to Enthalpy 0.398636 Eh
Thermal correction to Gibbs Free Energy 0.327297 Eh
Sum of electronic and zero-point Energies -1152.126834 Eh
Sum of electronic and thermal Energies -1152.106161 Eh
Sum of electronic and thermal Enthalpies -1152.105217 Eh
Sum of electronic and thermal Free Energies -1152.176557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5232 -143.7876 -185.8482 0.0002 -0.0004 -0.0022

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