GENERAL INFO

Title: 000015076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 O 1
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: -743.587216308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 -1.8106 -0.0060 1.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1434 -120.2386 -115.7972 -20.9850 -0.0702 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -743.587216506 Eh
Zero-point correction 0.497031 Eh
Thermal correction to Energy 0.521971 Eh
Thermal correction to Enthalpy 0.522916 Eh
Thermal correction to Gibbs Free Energy 0.438156 Eh
Sum of electronic and zero-point Energies -743.090186 Eh
Sum of electronic and thermal Energies -743.065245 Eh
Sum of electronic and thermal Enthalpies -743.064301 Eh
Sum of electronic and thermal Free Energies -743.149061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 1.8106 -0.0002 1.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1303 -120.2780 -115.7972 -20.9819 0.0026 -0.0015

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