GENERAL INFO

Title: 000148024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80499
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: -1117.65187878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3330 -0.7128 3.5655 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5327 -143.2301 -152.6079 -16.8468 15.1179 6.1196

JOB |

Energies

Energy Value Units
SCF Done: -1117.65186381 Eh
Zero-point correction 0.466773 Eh
Thermal correction to Energy 0.492227 Eh
Thermal correction to Enthalpy 0.493172 Eh
Thermal correction to Gibbs Free Energy 0.412076 Eh
Sum of electronic and zero-point Energies -1117.185091 Eh
Sum of electronic and thermal Energies -1117.159636 Eh
Sum of electronic and thermal Enthalpies -1117.158692 Eh
Sum of electronic and thermal Free Energies -1117.239787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3604 0.6105 3.5589 4.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9168 -142.8679 -152.7911 -16.5097 -15.5618 -5.7930

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