GENERAL INFO

Title: 000133558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1118.54700593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2613 0.1412 2.7331 5.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7477 -150.7915 -162.3795 -5.4026 -16.2308 -4.3029

JOB |

Energies

Energy Value Units
SCF Done: -1118.54693931 Eh
Zero-point correction 0.475811 Eh
Thermal correction to Energy 0.500779 Eh
Thermal correction to Enthalpy 0.501724 Eh
Thermal correction to Gibbs Free Energy 0.421276 Eh
Sum of electronic and zero-point Energies -1118.071128 Eh
Sum of electronic and thermal Energies -1118.046160 Eh
Sum of electronic and thermal Enthalpies -1118.045216 Eh
Sum of electronic and thermal Free Energies -1118.125663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3525 0.5637 -2.5291 5.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6311 -152.9314 -161.0943 9.1678 -16.5548 6.4393

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