GENERAL INFO

Title: 000092847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.62935998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 0.3025 0.1483 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7564 -138.0177 -145.7593 8.8539 -23.5282 0.2626

JOB |

Energies

Energy Value Units
SCF Done: -1006.62938201 Eh
Zero-point correction 0.490287 Eh
Thermal correction to Energy 0.513787 Eh
Thermal correction to Enthalpy 0.514731 Eh
Thermal correction to Gibbs Free Energy 0.439297 Eh
Sum of electronic and zero-point Energies -1006.139095 Eh
Sum of electronic and thermal Energies -1006.115595 Eh
Sum of electronic and thermal Enthalpies -1006.114651 Eh
Sum of electronic and thermal Free Energies -1006.190085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5322 -0.2701 0.1600 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6226 -138.2581 -145.9463 9.8053 23.7544 -0.6322

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