GENERAL INFO

Title: 000068873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43067
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: -1156.62101847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 -2.6521 -1.6833 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5912 -152.5387 -157.6184 -8.4061 -28.5059 0.4798

JOB |

Energies

Energy Value Units
SCF Done: -1156.62103700 Eh
Zero-point correction 0.485204 Eh
Thermal correction to Energy 0.508776 Eh
Thermal correction to Enthalpy 0.509720 Eh
Thermal correction to Gibbs Free Energy 0.434195 Eh
Sum of electronic and zero-point Energies -1156.135833 Eh
Sum of electronic and thermal Energies -1156.112261 Eh
Sum of electronic and thermal Enthalpies -1156.111317 Eh
Sum of electronic and thermal Free Energies -1156.186842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 2.5522 -1.8316 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9455 -152.3653 -157.3319 -7.1905 28.3532 -0.7306

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