GENERAL INFO

Title: 000117138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.631526636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1510 1.1805 1.3506 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4600 -112.1670 -112.4057 15.8010 12.1941 -4.4640

JOB |

Energies

Energy Value Units
SCF Done: -774.631519339 Eh
Zero-point correction 0.379681 Eh
Thermal correction to Energy 0.401487 Eh
Thermal correction to Enthalpy 0.402431 Eh
Thermal correction to Gibbs Free Energy 0.323569 Eh
Sum of electronic and zero-point Energies -774.251838 Eh
Sum of electronic and thermal Energies -774.230032 Eh
Sum of electronic and thermal Enthalpies -774.229088 Eh
Sum of electronic and thermal Free Energies -774.307951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1373 -1.3112 -1.2372 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6912 -113.4031 -111.5920 -16.5891 -10.5210 -4.5166

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