GENERAL INFO

Title: 000225882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36O
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: -743.587782676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7788 -0.8090 0.1520 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8294 -122.5298 -117.8517 4.6517 0.9126 1.4093

JOB |

Energies

Energy Value Units
SCF Done: -743.587749223 Eh
Zero-point correction 0.496248 Eh
Thermal correction to Energy 0.520805 Eh
Thermal correction to Enthalpy 0.521749 Eh
Thermal correction to Gibbs Free Energy 0.439172 Eh
Sum of electronic and zero-point Energies -743.091501 Eh
Sum of electronic and thermal Energies -743.066945 Eh
Sum of electronic and thermal Enthalpies -743.066000 Eh
Sum of electronic and thermal Free Energies -743.148577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7266 0.9243 -0.0805 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1245 -123.1039 -118.0686 -4.2835 -0.5591 1.3137

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