GENERAL INFO

Title: 000233572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36O2
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: -1008.98171098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.4671 -0.0002 0.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2587 -149.8732 -159.7964 0.0023 -11.8287 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1008.98170021 Eh
Zero-point correction 0.525268 Eh
Thermal correction to Energy 0.553591 Eh
Thermal correction to Enthalpy 0.554535 Eh
Thermal correction to Gibbs Free Energy 0.468984 Eh
Sum of electronic and zero-point Energies -1008.456433 Eh
Sum of electronic and thermal Energies -1008.428109 Eh
Sum of electronic and thermal Enthalpies -1008.427165 Eh
Sum of electronic and thermal Free Energies -1008.512716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4654 0.0000 0.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3308 -149.9358 -161.7210 0.0042 10.3102 -0.0048

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