GENERAL INFO

Title: 000042064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.709743620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3523 -0.3008 0.0818 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2092 -101.6363 -125.6096 1.3609 0.7140 1.8894

JOB |

Energies

Energy Value Units
SCF Done: -770.709712971 Eh
Zero-point correction 0.293027 Eh
Thermal correction to Energy 0.308313 Eh
Thermal correction to Enthalpy 0.309257 Eh
Thermal correction to Gibbs Free Energy 0.250794 Eh
Sum of electronic and zero-point Energies -770.416686 Eh
Sum of electronic and thermal Energies -770.401400 Eh
Sum of electronic and thermal Enthalpies -770.400456 Eh
Sum of electronic and thermal Free Energies -770.458919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 -0.2934 0.0785 0.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2136 -101.7716 -125.5638 1.2520 0.7636 2.1675

Report data Creative Commons License
This HTML file Creative Commons License