GENERAL INFO

Title: 000192885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1075.18486017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6082 0.0537 -0.0001 0.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2198 -134.2983 -172.6848 -0.3512 -0.0390 -0.1256

JOB |

Energies

Energy Value Units
SCF Done: -1075.18486191 Eh
Zero-point correction 0.343324 Eh
Thermal correction to Energy 0.362025 Eh
Thermal correction to Enthalpy 0.362969 Eh
Thermal correction to Gibbs Free Energy 0.296716 Eh
Sum of electronic and zero-point Energies -1074.841538 Eh
Sum of electronic and thermal Energies -1074.822837 Eh
Sum of electronic and thermal Enthalpies -1074.821893 Eh
Sum of electronic and thermal Free Energies -1074.888146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 0.0543 0.0005 0.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2173 -134.2981 -172.6853 0.3484 0.0007 -0.0005

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