GENERAL INFO

Title: 000292627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O
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: -742.402971954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 -2.8622 0.3091 2.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9000 -121.9622 -113.8019 -6.9391 1.2968 0.5122

JOB |

Energies

Energy Value Units
SCF Done: -742.402993251 Eh
Zero-point correction 0.473388 Eh
Thermal correction to Energy 0.497861 Eh
Thermal correction to Enthalpy 0.498805 Eh
Thermal correction to Gibbs Free Energy 0.414944 Eh
Sum of electronic and zero-point Energies -741.929606 Eh
Sum of electronic and thermal Energies -741.905132 Eh
Sum of electronic and thermal Enthalpies -741.904188 Eh
Sum of electronic and thermal Free Energies -741.988049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0340 -2.8700 0.2268 2.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8930 -121.9698 -113.7776 -7.0620 1.1046 0.2654

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