GENERAL INFO

Title: 000104486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -740.219528710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4714 0.8759 0.6964 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2355 -106.8209 -109.3941 -3.6563 -1.1374 1.3486

JOB |

Energies

Energy Value Units
SCF Done: -740.219541364 Eh
Zero-point correction 0.444016 Eh
Thermal correction to Energy 0.467427 Eh
Thermal correction to Enthalpy 0.468372 Eh
Thermal correction to Gibbs Free Energy 0.387004 Eh
Sum of electronic and zero-point Energies -739.775526 Eh
Sum of electronic and thermal Energies -739.752114 Eh
Sum of electronic and thermal Enthalpies -739.751170 Eh
Sum of electronic and thermal Free Energies -739.832537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4885 -0.8070 0.7192 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9634 -107.0758 -109.3222 -3.3367 1.1910 -1.3812

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