GENERAL INFO

Title: 000138480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12
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: -920.349424885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0015 -0.0009 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1795 -106.1749 -146.1610 0.0067 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -920.349332003 Eh
Zero-point correction 0.267105 Eh
Thermal correction to Energy 0.285289 Eh
Thermal correction to Enthalpy 0.286234 Eh
Thermal correction to Gibbs Free Energy 0.220727 Eh
Sum of electronic and zero-point Energies -920.082227 Eh
Sum of electronic and thermal Energies -920.064043 Eh
Sum of electronic and thermal Enthalpies -920.063098 Eh
Sum of electronic and thermal Free Energies -920.128605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0015 0.0009 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1755 -106.1861 -146.1575 -0.0004 -0.0003 0.0003

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