GENERAL INFO

Title: 000089612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57957
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: -818.716013145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 -0.1956 0.0707 0.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6555 -123.3038 -124.6141 2.4266 2.8024 -1.9804

JOB |

Energies

Energy Value Units
SCF Done: -818.715866871 Eh
Zero-point correction 0.500757 Eh
Thermal correction to Energy 0.525572 Eh
Thermal correction to Enthalpy 0.526516 Eh
Thermal correction to Gibbs Free Energy 0.443284 Eh
Sum of electronic and zero-point Energies -818.215110 Eh
Sum of electronic and thermal Energies -818.190295 Eh
Sum of electronic and thermal Enthalpies -818.189351 Eh
Sum of electronic and thermal Free Energies -818.272583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 0.2014 0.0589 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3690 -123.2703 -124.9588 2.0732 -2.6953 2.0479

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