GENERAL INFO

Title: 000102582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.23989938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6325 0.6409 -1.6422 1.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1161 -136.5272 -133.9358 -3.2564 5.2258 4.9284

JOB |

Energies

Energy Value Units
SCF Done: -1003.23989993 Eh
Zero-point correction 0.437408 Eh
Thermal correction to Energy 0.459688 Eh
Thermal correction to Enthalpy 0.460632 Eh
Thermal correction to Gibbs Free Energy 0.386170 Eh
Sum of electronic and zero-point Energies -1002.802492 Eh
Sum of electronic and thermal Energies -1002.780212 Eh
Sum of electronic and thermal Enthalpies -1002.779268 Eh
Sum of electronic and thermal Free Energies -1002.853730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 0.5830 1.6634 1.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1994 -136.2445 -134.2226 3.2876 5.0564 -5.0024

Report data Creative Commons License
This HTML file Creative Commons License