GENERAL INFO

Title: 000149408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84126
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: -693.318589531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7495 0.0001 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8576 -93.5214 -109.0373 0.0000 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -693.318589530 Eh
Zero-point correction 0.257787 Eh
Thermal correction to Energy 0.270993 Eh
Thermal correction to Enthalpy 0.271937 Eh
Thermal correction to Gibbs Free Energy 0.218436 Eh
Sum of electronic and zero-point Energies -693.060803 Eh
Sum of electronic and thermal Energies -693.047597 Eh
Sum of electronic and thermal Enthalpies -693.046653 Eh
Sum of electronic and thermal Free Energies -693.100153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7495 -0.0001 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8575 -93.5745 -109.0373 0.0000 0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License