GENERAL INFO

Title: 000130408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76700
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: -1117.65402305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.0051 0.0115 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6323 -138.8995 -150.6310 -5.6310 29.5589 7.1938

JOB |

Energies

Energy Value Units
SCF Done: -1117.65399451 Eh
Zero-point correction 0.468904 Eh
Thermal correction to Energy 0.493439 Eh
Thermal correction to Enthalpy 0.494383 Eh
Thermal correction to Gibbs Free Energy 0.417111 Eh
Sum of electronic and zero-point Energies -1117.185090 Eh
Sum of electronic and thermal Energies -1117.160555 Eh
Sum of electronic and thermal Enthalpies -1117.159611 Eh
Sum of electronic and thermal Free Energies -1117.236883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7012 1.0339 -0.0289 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1997 -139.3903 -150.3541 6.8550 29.4381 -7.7115

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