GENERAL INFO

Title: 000141204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 1
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: -850.581436069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6291 0.1779 2.7611 3.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0593 -114.1174 -136.9452 0.0630 0.5711 -1.7697

JOB |

Energies

Energy Value Units
SCF Done: -850.581426918 Eh
Zero-point correction 0.387100 Eh
Thermal correction to Energy 0.405488 Eh
Thermal correction to Enthalpy 0.406432 Eh
Thermal correction to Gibbs Free Energy 0.341765 Eh
Sum of electronic and zero-point Energies -850.194327 Eh
Sum of electronic and thermal Energies -850.175939 Eh
Sum of electronic and thermal Enthalpies -850.174995 Eh
Sum of electronic and thermal Free Energies -850.239662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7090 -0.1239 -2.6858 3.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9125 -114.0656 -137.2667 -0.0496 -0.4165 -1.4028

Report data Creative Commons License
This HTML file Creative Commons License