GENERAL INFO

Title: 000009124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8284
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: -1075.20480510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 0.0000 0.0000 0.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6827 -134.3280 -172.5808 0.0000 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1075.20480511 Eh
Zero-point correction 0.343521 Eh
Thermal correction to Energy 0.362049 Eh
Thermal correction to Enthalpy 0.362994 Eh
Thermal correction to Gibbs Free Energy 0.297042 Eh
Sum of electronic and zero-point Energies -1074.861284 Eh
Sum of electronic and thermal Energies -1074.842756 Eh
Sum of electronic and thermal Enthalpies -1074.841811 Eh
Sum of electronic and thermal Free Energies -1074.907763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 0.0000 0.0000 0.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6824 -134.3280 -172.5808 0.0000 -0.0006 0.0009

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