GENERAL INFO

Title: 000245875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O3
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: -891.481789841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 -0.0419 -1.7083 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6356 -133.5493 -122.9963 -49.7948 0.0165 -0.9947

JOB |

Energies

Energy Value Units
SCF Done: -891.481765274 Eh
Zero-point correction 0.459625 Eh
Thermal correction to Energy 0.484134 Eh
Thermal correction to Enthalpy 0.485079 Eh
Thermal correction to Gibbs Free Energy 0.400812 Eh
Sum of electronic and zero-point Energies -891.022141 Eh
Sum of electronic and thermal Energies -890.997631 Eh
Sum of electronic and thermal Enthalpies -890.996687 Eh
Sum of electronic and thermal Free Energies -891.080953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 0.1365 -1.7043 1.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5051 -133.4018 -123.4020 -49.5420 -5.1123 -1.8455

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