GENERAL INFO

Title: 000083078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.500759981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -1.2232 -2.1268 2.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6549 -117.8374 -120.4454 1.7760 -7.3206 -1.9725

JOB |

Energies

Energy Value Units
SCF Done: -817.500716596 Eh
Zero-point correction 0.476241 Eh
Thermal correction to Energy 0.501901 Eh
Thermal correction to Enthalpy 0.502845 Eh
Thermal correction to Gibbs Free Energy 0.414731 Eh
Sum of electronic and zero-point Energies -817.024476 Eh
Sum of electronic and thermal Energies -816.998816 Eh
Sum of electronic and thermal Enthalpies -816.997871 Eh
Sum of electronic and thermal Free Energies -817.085986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 1.1924 2.1440 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4050 -117.7510 -120.7237 -1.8790 7.3747 -1.6904

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