GENERAL INFO

Title: 000135248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1156.66047627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9612 1.4500 -1.9570 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3676 -159.5938 -159.0698 12.4621 4.2728 7.0777

JOB |

Energies

Energy Value Units
SCF Done: -1156.66035879 Eh
Zero-point correction 0.481962 Eh
Thermal correction to Energy 0.508526 Eh
Thermal correction to Enthalpy 0.509470 Eh
Thermal correction to Gibbs Free Energy 0.421896 Eh
Sum of electronic and zero-point Energies -1156.178397 Eh
Sum of electronic and thermal Energies -1156.151833 Eh
Sum of electronic and thermal Enthalpies -1156.150888 Eh
Sum of electronic and thermal Free Energies -1156.238463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0907 1.1651 -2.0751 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5929 -160.0382 -160.4181 12.0445 3.7558 6.9068

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