GENERAL INFO

Title: 000250793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.76104047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3522 -1.2434 -3.4774 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2190 -156.0700 -147.0663 -16.0362 13.9773 -1.1733

JOB |

Energies

Energy Value Units
SCF Done: -1081.76104355 Eh
Zero-point correction 0.496385 Eh
Thermal correction to Energy 0.519384 Eh
Thermal correction to Enthalpy 0.520328 Eh
Thermal correction to Gibbs Free Energy 0.446524 Eh
Sum of electronic and zero-point Energies -1081.264659 Eh
Sum of electronic and thermal Energies -1081.241659 Eh
Sum of electronic and thermal Enthalpies -1081.240715 Eh
Sum of electronic and thermal Free Energies -1081.314520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3629 -1.5054 -3.3620 4.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3193 -155.7080 -146.5814 -14.5234 14.6100 -0.9440

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