GENERAL INFO

Title: 000136042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69952
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: -1152.50586226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0077 0.0000 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8000 -145.4838 -185.9786 0.0000 0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1152.50586227 Eh
Zero-point correction 0.375945 Eh
Thermal correction to Energy 0.396469 Eh
Thermal correction to Enthalpy 0.397413 Eh
Thermal correction to Gibbs Free Energy 0.326871 Eh
Sum of electronic and zero-point Energies -1152.129917 Eh
Sum of electronic and thermal Energies -1152.109393 Eh
Sum of electronic and thermal Enthalpies -1152.108449 Eh
Sum of electronic and thermal Free Energies -1152.178992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0077 0.0000 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7999 -145.4837 -185.9786 0.0000 0.0008 -0.0009

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