GENERAL INFO

Title: 000071976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -891.462677079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1987 -0.3313 -2.0917 2.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3083 -124.3299 -125.1618 -10.2776 -14.7802 -0.3216

JOB |

Energies

Energy Value Units
SCF Done: -891.462656602 Eh
Zero-point correction 0.459329 Eh
Thermal correction to Energy 0.484724 Eh
Thermal correction to Enthalpy 0.485668 Eh
Thermal correction to Gibbs Free Energy 0.398730 Eh
Sum of electronic and zero-point Energies -891.003327 Eh
Sum of electronic and thermal Energies -890.977932 Eh
Sum of electronic and thermal Enthalpies -890.976988 Eh
Sum of electronic and thermal Free Energies -891.063927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1818 0.2725 2.1097 2.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4891 -124.3916 -125.5100 9.9663 15.6646 -0.4687

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