GENERAL INFO

Title: 000014258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -816.335784859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 -1.2394 1.4087 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7423 -118.6288 -117.1561 4.9294 -5.5287 7.3988

JOB |

Energies

Energy Value Units
SCF Done: -816.335792388 Eh
Zero-point correction 0.454964 Eh
Thermal correction to Energy 0.479679 Eh
Thermal correction to Enthalpy 0.480624 Eh
Thermal correction to Gibbs Free Energy 0.396431 Eh
Sum of electronic and zero-point Energies -815.880829 Eh
Sum of electronic and thermal Energies -815.856113 Eh
Sum of electronic and thermal Enthalpies -815.855169 Eh
Sum of electronic and thermal Free Energies -815.939362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 -1.2510 1.4138 1.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7039 -117.4098 -117.3225 4.4200 -6.2724 6.7306

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