GENERAL INFO

Title: 000091221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 O 2
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: -1009.03153089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5195 -0.7071 -1.9590 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9990 -141.8541 -150.7405 0.8815 7.0452 3.2276

JOB |

Energies

Energy Value Units
SCF Done: -1009.03151681 Eh
Zero-point correction 0.529107 Eh
Thermal correction to Energy 0.557201 Eh
Thermal correction to Enthalpy 0.558145 Eh
Thermal correction to Gibbs Free Energy 0.468701 Eh
Sum of electronic and zero-point Energies -1008.502410 Eh
Sum of electronic and thermal Energies -1008.474316 Eh
Sum of electronic and thermal Enthalpies -1008.473371 Eh
Sum of electronic and thermal Free Energies -1008.562816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 -0.7620 1.9522 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6195 -141.6408 -150.8681 -1.1986 7.2324 -3.0438

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