GENERAL INFO

Title: 000149301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -855.383288494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0242 0.8677 0.0827 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6970 -130.6304 -133.8391 -3.6524 1.0350 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -855.383291756 Eh
Zero-point correction 0.470899 Eh
Thermal correction to Energy 0.493892 Eh
Thermal correction to Enthalpy 0.494836 Eh
Thermal correction to Gibbs Free Energy 0.420804 Eh
Sum of electronic and zero-point Energies -854.912393 Eh
Sum of electronic and thermal Energies -854.889400 Eh
Sum of electronic and thermal Enthalpies -854.888456 Eh
Sum of electronic and thermal Free Energies -854.962488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9865 0.9518 -0.0691 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3571 -130.9696 -133.8058 3.3028 1.1582 0.8054

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