GENERAL INFO

Title: 000009144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10
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: -690.999046402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1005 -0.0004 0.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9808 -86.4783 -110.8821 0.0000 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -690.999046399 Eh
Zero-point correction 0.215967 Eh
Thermal correction to Energy 0.227114 Eh
Thermal correction to Enthalpy 0.228059 Eh
Thermal correction to Gibbs Free Energy 0.179270 Eh
Sum of electronic and zero-point Energies -690.783079 Eh
Sum of electronic and thermal Energies -690.771932 Eh
Sum of electronic and thermal Enthalpies -690.770988 Eh
Sum of electronic and thermal Free Energies -690.819777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1005 0.0004 0.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9808 -86.4801 -110.8821 0.0000 -0.0002 0.0000

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