GENERAL INFO

Title: 000232760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138905
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: -1081.77800306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3605 0.0955 1.5950 3.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3665 -152.9717 -157.1331 10.7287 -7.1865 1.3699

JOB |

Energies

Energy Value Units
SCF Done: -1081.77799910 Eh
Zero-point correction 0.488544 Eh
Thermal correction to Energy 0.517189 Eh
Thermal correction to Enthalpy 0.518134 Eh
Thermal correction to Gibbs Free Energy 0.422060 Eh
Sum of electronic and zero-point Energies -1081.289455 Eh
Sum of electronic and thermal Energies -1081.260810 Eh
Sum of electronic and thermal Enthalpies -1081.259865 Eh
Sum of electronic and thermal Free Energies -1081.355939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3572 -0.1530 -1.5975 3.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7041 -152.8967 -157.2767 -10.5686 8.2144 1.3178

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