GENERAL INFO

Title: 000005855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.490321230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 0.2993 0.6242 1.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4090 -136.9621 -134.3521 -8.3862 0.7235 -1.5296

JOB |

Energies

Energy Value Units
SCF Done: -968.490313567 Eh
Zero-point correction 0.481665 Eh
Thermal correction to Energy 0.504769 Eh
Thermal correction to Enthalpy 0.505713 Eh
Thermal correction to Gibbs Free Energy 0.432400 Eh
Sum of electronic and zero-point Energies -968.008649 Eh
Sum of electronic and thermal Energies -967.985544 Eh
Sum of electronic and thermal Enthalpies -967.984600 Eh
Sum of electronic and thermal Free Energies -968.057913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6456 0.3081 0.6077 1.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5571 -137.0898 -134.3570 -8.8138 1.1675 -1.4342

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