GENERAL INFO

Title: 000152436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.562116775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 -0.3929 -1.4029 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1572 -116.7198 -128.3754 -0.6233 2.1797 -1.3082

JOB |

Energies

Energy Value Units
SCF Done: -817.561993090 Eh
Zero-point correction 0.477653 Eh
Thermal correction to Energy 0.500759 Eh
Thermal correction to Enthalpy 0.501704 Eh
Thermal correction to Gibbs Free Energy 0.423795 Eh
Sum of electronic and zero-point Energies -817.084340 Eh
Sum of electronic and thermal Energies -817.061234 Eh
Sum of electronic and thermal Enthalpies -817.060289 Eh
Sum of electronic and thermal Free Energies -817.138198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2407 -0.3675 -1.3985 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1715 -116.6063 -128.4595 -0.0962 1.8933 -1.6042

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