GENERAL INFO

Title: 000138616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -997.912412403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -0.0233 0.0002 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6991 -124.4363 -159.2332 0.0515 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -997.912413921 Eh
Zero-point correction 0.309499 Eh
Thermal correction to Energy 0.325939 Eh
Thermal correction to Enthalpy 0.326883 Eh
Thermal correction to Gibbs Free Energy 0.266439 Eh
Sum of electronic and zero-point Energies -997.602915 Eh
Sum of electronic and thermal Energies -997.586475 Eh
Sum of electronic and thermal Enthalpies -997.585531 Eh
Sum of electronic and thermal Free Energies -997.645975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -0.0234 0.0002 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7004 -124.4368 -159.2332 0.0512 0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License