GENERAL INFO

Title: 000104069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.056425479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 -1.1864 0.7107 1.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1428 -91.5651 -96.1565 0.7739 -5.1029 -1.0655

JOB |

Energies

Energy Value Units
SCF Done: -621.056391834 Eh
Zero-point correction 0.324308 Eh
Thermal correction to Energy 0.340879 Eh
Thermal correction to Enthalpy 0.341823 Eh
Thermal correction to Gibbs Free Energy 0.280949 Eh
Sum of electronic and zero-point Energies -620.732084 Eh
Sum of electronic and thermal Energies -620.715513 Eh
Sum of electronic and thermal Enthalpies -620.714569 Eh
Sum of electronic and thermal Free Energies -620.775443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 1.1909 -0.7496 1.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5487 -91.6851 -96.3984 -0.4856 4.7848 -1.0069

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