GENERAL INFO

Title: 000067471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41256
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: -1152.49297204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1748 -145.3507 -186.0678 0.7779 0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1152.49297494 Eh
Zero-point correction 0.375654 Eh
Thermal correction to Energy 0.396118 Eh
Thermal correction to Enthalpy 0.397062 Eh
Thermal correction to Gibbs Free Energy 0.326946 Eh
Sum of electronic and zero-point Energies -1152.117321 Eh
Sum of electronic and thermal Energies -1152.096857 Eh
Sum of electronic and thermal Enthalpies -1152.095913 Eh
Sum of electronic and thermal Free Energies -1152.166029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1727 -145.3525 -186.0679 -0.7740 -0.0003 -0.0013

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