GENERAL INFO

Title: 000070886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18
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: -924.086628945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0289 -0.1198 0.0000 0.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9727 -127.0049 -135.2644 3.3472 0.0005 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -924.086643687 Eh
Zero-point correction 0.335651 Eh
Thermal correction to Energy 0.352214 Eh
Thermal correction to Enthalpy 0.353158 Eh
Thermal correction to Gibbs Free Energy 0.290236 Eh
Sum of electronic and zero-point Energies -923.750992 Eh
Sum of electronic and thermal Energies -923.734430 Eh
Sum of electronic and thermal Enthalpies -923.733486 Eh
Sum of electronic and thermal Free Energies -923.796407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 0.1201 0.0000 0.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0604 -126.9198 -135.2648 -3.3314 -0.0005 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License