GENERAL INFO

Title: 000229123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
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: -812.753528124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 -1.0461 -0.6523 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1638 -122.7467 -112.0469 0.0262 -0.1929 2.1540

JOB |

Energies

Energy Value Units
SCF Done: -812.753587759 Eh
Zero-point correction 0.393227 Eh
Thermal correction to Energy 0.413238 Eh
Thermal correction to Enthalpy 0.414182 Eh
Thermal correction to Gibbs Free Energy 0.341999 Eh
Sum of electronic and zero-point Energies -812.360361 Eh
Sum of electronic and thermal Energies -812.340349 Eh
Sum of electronic and thermal Enthalpies -812.339405 Eh
Sum of electronic and thermal Free Energies -812.411589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7707 1.0747 -0.5769 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3298 -122.4314 -112.4447 -0.4680 0.2631 -2.9371

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