GENERAL INFO

Title: 000136040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69954
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: -1152.48771898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 0.0000 0.0003 0.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7346 -144.6034 -186.0312 0.0000 0.0056 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1152.48771898 Eh
Zero-point correction 0.375858 Eh
Thermal correction to Energy 0.396459 Eh
Thermal correction to Enthalpy 0.397403 Eh
Thermal correction to Gibbs Free Energy 0.326532 Eh
Sum of electronic and zero-point Energies -1152.111861 Eh
Sum of electronic and thermal Energies -1152.091260 Eh
Sum of electronic and thermal Enthalpies -1152.090316 Eh
Sum of electronic and thermal Free Energies -1152.161187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 0.0000 0.0003 0.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7341 -144.6034 -186.0312 0.0000 0.0056 0.0021

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