GENERAL INFO

Title: 000010954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 1
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: -739.985940646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9378 -0.8908 -2.3175 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6522 -109.0542 -117.6320 -1.6351 -5.8218 -1.0245

JOB |

Energies

Energy Value Units
SCF Done: -739.985766585 Eh
Zero-point correction 0.433069 Eh
Thermal correction to Energy 0.453273 Eh
Thermal correction to Enthalpy 0.454218 Eh
Thermal correction to Gibbs Free Energy 0.382999 Eh
Sum of electronic and zero-point Energies -739.552698 Eh
Sum of electronic and thermal Energies -739.532493 Eh
Sum of electronic and thermal Enthalpies -739.531549 Eh
Sum of electronic and thermal Free Energies -739.602768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 -1.2934 -2.3122 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7116 -107.8696 -117.9040 0.7196 -4.1846 4.0634

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