GENERAL INFO

Title: 000175783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106975
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: -817.566190939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4819 1.4931 0.1573 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1597 -128.8756 -119.0925 11.5003 1.2752 -0.9636

JOB |

Energies

Energy Value Units
SCF Done: -817.566191550 Eh
Zero-point correction 0.478592 Eh
Thermal correction to Energy 0.503832 Eh
Thermal correction to Enthalpy 0.504776 Eh
Thermal correction to Gibbs Free Energy 0.418102 Eh
Sum of electronic and zero-point Energies -817.087599 Eh
Sum of electronic and thermal Energies -817.062360 Eh
Sum of electronic and thermal Enthalpies -817.061415 Eh
Sum of electronic and thermal Free Energies -817.148090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4779 -1.5021 0.0427 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2051 -129.0505 -119.0007 11.7295 -0.3856 0.1759

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