GENERAL INFO

Title: 000105960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20
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: -811.119217202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2454 0.2159 0.6814 0.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2328 -119.3641 -117.0799 0.5896 0.6258 0.6185

JOB |

Energies

Energy Value Units
SCF Done: -811.119209554 Eh
Zero-point correction 0.340355 Eh
Thermal correction to Energy 0.358742 Eh
Thermal correction to Enthalpy 0.359687 Eh
Thermal correction to Gibbs Free Energy 0.292953 Eh
Sum of electronic and zero-point Energies -810.778855 Eh
Sum of electronic and thermal Energies -810.760467 Eh
Sum of electronic and thermal Enthalpies -810.759523 Eh
Sum of electronic and thermal Free Energies -810.826256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3108 0.1317 0.6760 0.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7557 -118.8199 -117.1786 0.8203 0.3549 0.8189

Report data Creative Commons License
This HTML file Creative Commons License