GENERAL INFO

Title: 000004110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 3
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: -890.270879433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 2.0734 -1.1067 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7818 -130.5024 -123.5850 4.5707 -4.4004 1.3560

JOB |

Energies

Energy Value Units
SCF Done: -890.270810923 Eh
Zero-point correction 0.433896 Eh
Thermal correction to Energy 0.459725 Eh
Thermal correction to Enthalpy 0.460669 Eh
Thermal correction to Gibbs Free Energy 0.374188 Eh
Sum of electronic and zero-point Energies -889.836915 Eh
Sum of electronic and thermal Energies -889.811086 Eh
Sum of electronic and thermal Enthalpies -889.810142 Eh
Sum of electronic and thermal Free Energies -889.896623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9259 1.9417 -1.0201 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6667 -130.2334 -123.4269 6.6560 -4.3156 0.8615

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