GENERAL INFO

Title: 000136033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69960
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: -1152.49789586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0983 -0.0001 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2254 -145.2904 -186.0222 0.0000 -0.0001 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1152.49789587 Eh
Zero-point correction 0.375851 Eh
Thermal correction to Energy 0.396416 Eh
Thermal correction to Enthalpy 0.397360 Eh
Thermal correction to Gibbs Free Energy 0.326732 Eh
Sum of electronic and zero-point Energies -1152.122045 Eh
Sum of electronic and thermal Energies -1152.101480 Eh
Sum of electronic and thermal Enthalpies -1152.100536 Eh
Sum of electronic and thermal Free Energies -1152.171164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0983 0.0001 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2256 -145.2929 -186.0222 0.0000 -0.0002 0.0017

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