GENERAL INFO

Title: 000009121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8287
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: -1075.20529323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0064 0.0002 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4566 -133.6779 -172.5827 0.0001 0.0028 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1075.20529323 Eh
Zero-point correction 0.343607 Eh
Thermal correction to Energy 0.362114 Eh
Thermal correction to Enthalpy 0.363058 Eh
Thermal correction to Gibbs Free Energy 0.297472 Eh
Sum of electronic and zero-point Energies -1074.861686 Eh
Sum of electronic and thermal Energies -1074.843179 Eh
Sum of electronic and thermal Enthalpies -1074.842235 Eh
Sum of electronic and thermal Free Energies -1074.907822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0064 0.0002 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4566 -133.6779 -172.5827 0.0001 0.0028 0.0070

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