GENERAL INFO

Title: 000160786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101899
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: -816.335692220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2113 1.3598 -0.2413 1.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7028 -129.3434 -117.6775 -5.5672 1.8144 1.2069

JOB |

Energies

Energy Value Units
SCF Done: -816.335683631 Eh
Zero-point correction 0.455908 Eh
Thermal correction to Energy 0.480095 Eh
Thermal correction to Enthalpy 0.481040 Eh
Thermal correction to Gibbs Free Energy 0.395972 Eh
Sum of electronic and zero-point Energies -815.879776 Eh
Sum of electronic and thermal Energies -815.855588 Eh
Sum of electronic and thermal Enthalpies -815.854644 Eh
Sum of electronic and thermal Free Energies -815.939712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 -1.3588 -0.2319 1.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5362 -129.3185 -117.7096 -5.4678 -1.7449 -1.2313

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