GENERAL INFO

Title: 000194083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.65095056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5912 0.5878 -3.4562 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4273 -134.5208 -151.2103 7.0361 2.0930 2.1107

JOB |

Energies

Energy Value Units
SCF Done: -1117.65095719 Eh
Zero-point correction 0.466657 Eh
Thermal correction to Energy 0.493033 Eh
Thermal correction to Enthalpy 0.493977 Eh
Thermal correction to Gibbs Free Energy 0.409360 Eh
Sum of electronic and zero-point Energies -1117.184300 Eh
Sum of electronic and thermal Energies -1117.157924 Eh
Sum of electronic and thermal Enthalpies -1117.156980 Eh
Sum of electronic and thermal Free Energies -1117.241598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5975 0.5213 3.4621 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7597 -134.4319 -151.4323 -7.0354 1.7576 -2.0173

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