GENERAL INFO

Title: 000251733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154827
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: -1081.76522364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 2.8312 3.0471 4.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5009 -153.0705 -160.1359 -8.0145 5.7760 -3.5808

JOB |

Energies

Energy Value Units
SCF Done: -1081.76530216 Eh
Zero-point correction 0.493314 Eh
Thermal correction to Energy 0.517142 Eh
Thermal correction to Enthalpy 0.518086 Eh
Thermal correction to Gibbs Free Energy 0.440956 Eh
Sum of electronic and zero-point Energies -1081.271988 Eh
Sum of electronic and thermal Energies -1081.248160 Eh
Sum of electronic and thermal Enthalpies -1081.247216 Eh
Sum of electronic and thermal Free Energies -1081.324346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4875 -1.4168 3.9231 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1923 -150.9650 -161.9395 -10.3381 -2.1275 0.2297

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