GENERAL INFO

Title: 000221039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.79872613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4755 -128.3127 -151.0985 1.4379 -0.0009 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1007.79873280 Eh
Zero-point correction 0.512803 Eh
Thermal correction to Energy 0.537209 Eh
Thermal correction to Enthalpy 0.538154 Eh
Thermal correction to Gibbs Free Energy 0.460541 Eh
Sum of electronic and zero-point Energies -1007.285930 Eh
Sum of electronic and thermal Energies -1007.261523 Eh
Sum of electronic and thermal Enthalpies -1007.260579 Eh
Sum of electronic and thermal Free Energies -1007.338192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4628 -128.3254 -151.0985 -1.5419 0.0004 -0.0003

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