GENERAL INFO

Title: 000138906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 24
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: -1384.40218321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.0000 0.0105 0.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5995 -181.2447 -213.6117 -0.3572 8.8511 -3.6971

JOB |

Energies

Energy Value Units
SCF Done: -1384.40217848 Eh
Zero-point correction 0.475417 Eh
Thermal correction to Energy 0.502211 Eh
Thermal correction to Enthalpy 0.503155 Eh
Thermal correction to Gibbs Free Energy 0.415858 Eh
Sum of electronic and zero-point Energies -1383.926761 Eh
Sum of electronic and thermal Energies -1383.899968 Eh
Sum of electronic and thermal Enthalpies -1383.899024 Eh
Sum of electronic and thermal Free Energies -1383.986320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.0000 0.0105 0.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5775 -181.2524 -213.6264 -0.3302 8.8623 -3.5986

Report data Creative Commons License
This HTML file Creative Commons License