GENERAL INFO

Title: 000116742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -815.068117319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 0.2829 0.4077 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4002 -112.2752 -119.5925 4.9996 -4.7175 0.1323

JOB |

Energies

Energy Value Units
SCF Done: -815.068119864 Eh
Zero-point correction 0.435033 Eh
Thermal correction to Energy 0.457661 Eh
Thermal correction to Enthalpy 0.458605 Eh
Thermal correction to Gibbs Free Energy 0.378468 Eh
Sum of electronic and zero-point Energies -814.633087 Eh
Sum of electronic and thermal Energies -814.610459 Eh
Sum of electronic and thermal Enthalpies -814.609515 Eh
Sum of electronic and thermal Free Energies -814.689651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -0.3033 0.3944 0.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4409 -112.3795 -119.6150 5.1054 4.9336 0.0627

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