GENERAL INFO

Title: 000177121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105185
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: -690.807883453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6540 -90.4926 -110.7294 0.0024 -0.0057 0.1335

JOB |

Energies

Energy Value Units
SCF Done: -690.807883500 Eh
Zero-point correction 0.207512 Eh
Thermal correction to Energy 0.222952 Eh
Thermal correction to Enthalpy 0.223896 Eh
Thermal correction to Gibbs Free Energy 0.160320 Eh
Sum of electronic and zero-point Energies -690.600371 Eh
Sum of electronic and thermal Energies -690.584931 Eh
Sum of electronic and thermal Enthalpies -690.583987 Eh
Sum of electronic and thermal Free Energies -690.647563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6540 -90.4918 -110.7302 -0.0002 0.0002 -0.0004

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