GENERAL INFO

Title: 000101338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -778.311099733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6002 1.7320 0.2359 1.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9824 -121.9085 -112.6826 -6.2089 -1.1512 -0.7884

JOB |

Energies

Energy Value Units
SCF Done: -778.311019960 Eh
Zero-point correction 0.449262 Eh
Thermal correction to Energy 0.472743 Eh
Thermal correction to Enthalpy 0.473687 Eh
Thermal correction to Gibbs Free Energy 0.391496 Eh
Sum of electronic and zero-point Energies -777.861758 Eh
Sum of electronic and thermal Energies -777.838277 Eh
Sum of electronic and thermal Enthalpies -777.837333 Eh
Sum of electronic and thermal Free Energies -777.919524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 1.6646 -0.5331 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9115 -121.4015 -113.2773 5.9974 -2.2059 2.3985

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