GENERAL INFO

Title: 000164564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -921.754350666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 -0.0581 -0.0001 0.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8346 -115.6334 -148.4494 0.4407 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -921.754347619 Eh
Zero-point correction 0.295847 Eh
Thermal correction to Energy 0.311762 Eh
Thermal correction to Enthalpy 0.312706 Eh
Thermal correction to Gibbs Free Energy 0.252984 Eh
Sum of electronic and zero-point Energies -921.458501 Eh
Sum of electronic and thermal Energies -921.442586 Eh
Sum of electronic and thermal Enthalpies -921.441642 Eh
Sum of electronic and thermal Free Energies -921.501364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6009 -0.0628 0.0001 0.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8587 -115.6273 -148.4494 -0.4420 0.0012 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License