GENERAL INFO

Title: 000117053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -701.897600570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8634 -0.3138 1.1137 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9000 -109.1749 -102.1397 0.4119 9.4830 -1.8501

JOB |

Energies

Energy Value Units
SCF Done: -701.897589645 Eh
Zero-point correction 0.422187 Eh
Thermal correction to Energy 0.444730 Eh
Thermal correction to Enthalpy 0.445675 Eh
Thermal correction to Gibbs Free Energy 0.365313 Eh
Sum of electronic and zero-point Energies -701.475402 Eh
Sum of electronic and thermal Energies -701.452859 Eh
Sum of electronic and thermal Enthalpies -701.451915 Eh
Sum of electronic and thermal Free Energies -701.532277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8630 0.2817 -1.1227 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2522 -109.2340 -102.1824 -0.8613 -9.4249 -1.9144

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