GENERAL INFO

Title: 000164860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.566321170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 -1.4317 0.2504 1.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7628 -128.6731 -119.8623 -11.7591 3.3044 1.8456

JOB |

Energies

Energy Value Units
SCF Done: -817.566306072 Eh
Zero-point correction 0.477764 Eh
Thermal correction to Energy 0.502210 Eh
Thermal correction to Enthalpy 0.503154 Eh
Thermal correction to Gibbs Free Energy 0.418749 Eh
Sum of electronic and zero-point Energies -817.088542 Eh
Sum of electronic and thermal Energies -817.064096 Eh
Sum of electronic and thermal Enthalpies -817.063152 Eh
Sum of electronic and thermal Free Energies -817.147557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 -1.4345 0.2398 1.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8228 -128.7556 -119.8285 -11.9346 3.2386 1.7814

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