GENERAL INFO

Title: 000186827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.745625388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5662 -0.7773 -0.0919 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9254 -115.5889 -111.8893 -0.6624 0.6962 3.3654

JOB |

Energies

Energy Value Units
SCF Done: -812.745634109 Eh
Zero-point correction 0.391469 Eh
Thermal correction to Energy 0.411516 Eh
Thermal correction to Enthalpy 0.412460 Eh
Thermal correction to Gibbs Free Energy 0.343884 Eh
Sum of electronic and zero-point Energies -812.354165 Eh
Sum of electronic and thermal Energies -812.334118 Eh
Sum of electronic and thermal Enthalpies -812.333174 Eh
Sum of electronic and thermal Free Energies -812.401750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3403 -1.1211 0.1108 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5084 -114.5278 -112.6993 0.8423 1.5469 -3.4972

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