GENERAL INFO

Title: 000192949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114380
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: -968.569324430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3524 1.5232 2.7493 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7297 -133.8150 -143.4639 2.0637 -7.2257 -4.3707

JOB |

Energies

Energy Value Units
SCF Done: -968.569324268 Eh
Zero-point correction 0.485174 Eh
Thermal correction to Energy 0.507593 Eh
Thermal correction to Enthalpy 0.508537 Eh
Thermal correction to Gibbs Free Energy 0.436154 Eh
Sum of electronic and zero-point Energies -968.084150 Eh
Sum of electronic and thermal Energies -968.061731 Eh
Sum of electronic and thermal Enthalpies -968.060787 Eh
Sum of electronic and thermal Free Energies -968.133170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3255 -1.5465 2.7880 6.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9946 -133.8432 -143.6598 1.4035 7.8216 4.4703

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