GENERAL INFO

Title: 000191893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: -818.725027019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4850 0.3132 -0.1740 0.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5975 -127.9568 -118.8217 0.6270 2.5495 -6.4316

JOB |

Energies

Energy Value Units
SCF Done: -818.725032118 Eh
Zero-point correction 0.500124 Eh
Thermal correction to Energy 0.526195 Eh
Thermal correction to Enthalpy 0.527140 Eh
Thermal correction to Gibbs Free Energy 0.439530 Eh
Sum of electronic and zero-point Energies -818.224908 Eh
Sum of electronic and thermal Energies -818.198837 Eh
Sum of electronic and thermal Enthalpies -818.197893 Eh
Sum of electronic and thermal Free Energies -818.285502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 -0.3086 -0.1872 0.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6465 -128.4032 -118.3767 0.6537 -2.6239 6.0726

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