GENERAL INFO

Title: 000085566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1154.83640619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.1631 0.0268 0.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3504 -149.2126 -175.6440 0.0269 0.0186 -0.5770

JOB |

Energies

Energy Value Units
SCF Done: -1154.83640561 Eh
Zero-point correction 0.416622 Eh
Thermal correction to Energy 0.440067 Eh
Thermal correction to Enthalpy 0.441012 Eh
Thermal correction to Gibbs Free Energy 0.360687 Eh
Sum of electronic and zero-point Energies -1154.419784 Eh
Sum of electronic and thermal Energies -1154.396338 Eh
Sum of electronic and thermal Enthalpies -1154.395394 Eh
Sum of electronic and thermal Free Energies -1154.475719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.1627 -0.0287 0.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3500 -149.2114 -175.6539 -0.0318 0.0160 0.2801

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