GENERAL INFO

Title: 000237453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.538620728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7180 0.1195 1.5329 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7097 -122.9829 -121.0404 2.6690 -4.0612 1.6265

JOB |

Energies

Energy Value Units
SCF Done: -817.538578142 Eh
Zero-point correction 0.479615 Eh
Thermal correction to Energy 0.502943 Eh
Thermal correction to Enthalpy 0.503887 Eh
Thermal correction to Gibbs Free Energy 0.424148 Eh
Sum of electronic and zero-point Energies -817.058963 Eh
Sum of electronic and thermal Energies -817.035635 Eh
Sum of electronic and thermal Enthalpies -817.034691 Eh
Sum of electronic and thermal Free Energies -817.114430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6753 -0.6993 1.4203 2.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9331 -121.9551 -120.5970 6.0034 -2.6556 0.1044

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