GENERAL INFO

Title: 000125835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -969.773427964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9488 -1.4039 -1.5496 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9368 -145.4141 -136.9387 -5.2581 -3.2877 -2.9696

JOB |

Energies

Energy Value Units
SCF Done: -969.773404197 Eh
Zero-point correction 0.503061 Eh
Thermal correction to Energy 0.529043 Eh
Thermal correction to Enthalpy 0.529987 Eh
Thermal correction to Gibbs Free Energy 0.443103 Eh
Sum of electronic and zero-point Energies -969.270344 Eh
Sum of electronic and thermal Energies -969.244362 Eh
Sum of electronic and thermal Enthalpies -969.243417 Eh
Sum of electronic and thermal Free Energies -969.330301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9733 -1.3142 1.5813 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5976 -144.8891 -137.0405 4.9246 -3.5158 3.0017

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