GENERAL INFO

Title: 000028498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.897121152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 0.5974 1.2642 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3320 -113.3581 -113.0733 -3.7588 2.9707 -1.9947

JOB |

Energies

Energy Value Units
SCF Done: -813.897177225 Eh
Zero-point correction 0.408610 Eh
Thermal correction to Energy 0.432359 Eh
Thermal correction to Enthalpy 0.433304 Eh
Thermal correction to Gibbs Free Energy 0.351995 Eh
Sum of electronic and zero-point Energies -813.488568 Eh
Sum of electronic and thermal Energies -813.464818 Eh
Sum of electronic and thermal Enthalpies -813.463874 Eh
Sum of electronic and thermal Free Energies -813.545182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 -0.6235 1.3303 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6154 -112.3958 -113.4959 -3.5813 -2.4238 2.2114

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