GENERAL INFO

Title: 000086029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -815.121586185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4480 -0.0082 3.2126 4.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1638 -117.6507 -119.1221 -6.2665 6.3152 0.4334

JOB |

Energies

Energy Value Units
SCF Done: -815.121559397 Eh
Zero-point correction 0.431494 Eh
Thermal correction to Energy 0.453804 Eh
Thermal correction to Enthalpy 0.454749 Eh
Thermal correction to Gibbs Free Energy 0.381409 Eh
Sum of electronic and zero-point Energies -814.690065 Eh
Sum of electronic and thermal Energies -814.667755 Eh
Sum of electronic and thermal Enthalpies -814.666811 Eh
Sum of electronic and thermal Free Energies -814.740150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4672 0.8140 3.0931 4.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9089 -117.8535 -119.8074 -4.4764 8.1790 0.3207

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