GENERAL INFO

Title: 000144787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 16
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: -1455.82496466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 0.1994 0.5903 1.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9630 -179.8418 -226.8876 -1.1097 -1.1902 -0.7695

JOB |

Energies

Energy Value Units
SCF Done: -1455.82496788 Eh
Zero-point correction 0.405373 Eh
Thermal correction to Energy 0.427728 Eh
Thermal correction to Enthalpy 0.428672 Eh
Thermal correction to Gibbs Free Energy 0.356319 Eh
Sum of electronic and zero-point Energies -1455.419594 Eh
Sum of electronic and thermal Energies -1455.397240 Eh
Sum of electronic and thermal Enthalpies -1455.396296 Eh
Sum of electronic and thermal Free Energies -1455.468649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 0.1902 -0.5863 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0205 -179.8243 -226.8421 1.1676 -1.3592 0.8901

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