GENERAL INFO

Title: 000071138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28
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: -892.004734658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 -0.1434 0.1857 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1922 -136.9470 -137.3375 0.2615 -2.2714 4.4135

JOB |

Energies

Energy Value Units
SCF Done: -892.004716494 Eh
Zero-point correction 0.439589 Eh
Thermal correction to Energy 0.462038 Eh
Thermal correction to Enthalpy 0.462982 Eh
Thermal correction to Gibbs Free Energy 0.388332 Eh
Sum of electronic and zero-point Energies -891.565127 Eh
Sum of electronic and thermal Energies -891.542679 Eh
Sum of electronic and thermal Enthalpies -891.541735 Eh
Sum of electronic and thermal Free Energies -891.616384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 0.0995 -0.2261 1.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5128 -134.5705 -139.7416 0.4839 2.1777 3.6320

Report data Creative Commons License
This HTML file Creative Commons License