GENERAL INFO

Title: 000014875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9076
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: -774.694208328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1774 1.6211 1.2833 2.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2662 -122.8975 -102.1883 -9.7300 -2.8273 -3.5171

JOB |

Energies

Energy Value Units
SCF Done: -774.694138763 Eh
Zero-point correction 0.384834 Eh
Thermal correction to Energy 0.405573 Eh
Thermal correction to Enthalpy 0.406517 Eh
Thermal correction to Gibbs Free Energy 0.331275 Eh
Sum of electronic and zero-point Energies -774.309304 Eh
Sum of electronic and thermal Energies -774.288566 Eh
Sum of electronic and thermal Enthalpies -774.287621 Eh
Sum of electronic and thermal Free Energies -774.362864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -1.2447 -1.6541 2.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3815 -119.2003 -105.6673 8.8719 5.9160 -8.1213

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