GENERAL INFO

Title: 000076879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.380124737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0613 -0.2720 -0.0289 1.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8280 -91.7153 -112.3321 1.1935 -0.8412 -1.0758

JOB |

Energies

Energy Value Units
SCF Done: -693.380116360 Eh
Zero-point correction 0.258291 Eh
Thermal correction to Energy 0.271703 Eh
Thermal correction to Enthalpy 0.272647 Eh
Thermal correction to Gibbs Free Energy 0.218638 Eh
Sum of electronic and zero-point Energies -693.121825 Eh
Sum of electronic and thermal Energies -693.108413 Eh
Sum of electronic and thermal Enthalpies -693.107469 Eh
Sum of electronic and thermal Free Energies -693.161478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0641 -0.2622 0.0173 1.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9759 -91.7663 -112.2963 -1.0907 -1.1077 1.2531

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