GENERAL INFO

Title: 000150609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99839
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: -690.978254217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4207 0.0000 0.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2771 -87.2163 -111.0505 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -690.978254217 Eh
Zero-point correction 0.214876 Eh
Thermal correction to Energy 0.226263 Eh
Thermal correction to Enthalpy 0.227207 Eh
Thermal correction to Gibbs Free Energy 0.177929 Eh
Sum of electronic and zero-point Energies -690.763379 Eh
Sum of electronic and thermal Energies -690.751992 Eh
Sum of electronic and thermal Enthalpies -690.751047 Eh
Sum of electronic and thermal Free Energies -690.800325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4207 0.0000 0.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2771 -87.2235 -111.0505 0.0000 -0.0001 -0.0001

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