GENERAL INFO

Title: 000113513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 1
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: -741.187061036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 -0.0242 2.8886 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5646 -115.8559 -120.6123 -2.6687 -1.5303 -1.4961

JOB |

Energies

Energy Value Units
SCF Done: -741.187045845 Eh
Zero-point correction 0.449881 Eh
Thermal correction to Energy 0.473801 Eh
Thermal correction to Enthalpy 0.474745 Eh
Thermal correction to Gibbs Free Energy 0.392025 Eh
Sum of electronic and zero-point Energies -740.737165 Eh
Sum of electronic and thermal Energies -740.713245 Eh
Sum of electronic and thermal Enthalpies -740.712301 Eh
Sum of electronic and thermal Free Energies -740.795021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1728 -0.1254 -2.8802 3.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6699 -115.6492 -120.8079 2.9116 -1.7032 1.4453

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