GENERAL INFO

Title: 000127684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.72749438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 2.0368 -0.0089 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7722 -131.6096 -148.9477 -0.5162 -6.7043 2.6542

JOB |

Energies

Energy Value Units
SCF Done: -1043.72751229 Eh
Zero-point correction 0.486283 Eh
Thermal correction to Energy 0.511870 Eh
Thermal correction to Enthalpy 0.512814 Eh
Thermal correction to Gibbs Free Energy 0.430391 Eh
Sum of electronic and zero-point Energies -1043.241229 Eh
Sum of electronic and thermal Energies -1043.215643 Eh
Sum of electronic and thermal Enthalpies -1043.214698 Eh
Sum of electronic and thermal Free Energies -1043.297122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6304 -2.0360 -0.0526 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6908 -131.7586 -148.8704 0.3549 6.6580 3.1924

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