GENERAL INFO

Title: 000011014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6446
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: -1156.65646770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4030 -2.0954 -3.3774 8.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7402 -148.9383 -165.4632 11.1060 17.7861 -2.5813

JOB |

Energies

Energy Value Units
SCF Done: -1156.65635675 Eh
Zero-point correction 0.483699 Eh
Thermal correction to Energy 0.508054 Eh
Thermal correction to Enthalpy 0.508998 Eh
Thermal correction to Gibbs Free Energy 0.431528 Eh
Sum of electronic and zero-point Energies -1156.172658 Eh
Sum of electronic and thermal Energies -1156.148303 Eh
Sum of electronic and thermal Enthalpies -1156.147359 Eh
Sum of electronic and thermal Free Energies -1156.224829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3697 -1.7121 3.6582 8.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5175 -149.4574 -165.6086 -10.6420 19.2419 0.4333

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