GENERAL INFO

Title: 000089724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.248859242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4014 -1.9687 0.1526 3.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7279 -65.1674 -67.8668 6.4588 -0.6824 0.7679

JOB |

Energies

Energy Value Units
SCF Done: -465.248865190 Eh
Zero-point correction 0.234749 Eh
Thermal correction to Energy 0.246815 Eh
Thermal correction to Enthalpy 0.247760 Eh
Thermal correction to Gibbs Free Energy 0.197351 Eh
Sum of electronic and zero-point Energies -465.014116 Eh
Sum of electronic and thermal Energies -465.002050 Eh
Sum of electronic and thermal Enthalpies -465.001106 Eh
Sum of electronic and thermal Free Energies -465.051514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4153 -1.9459 0.1303 3.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2261 -65.1624 -67.7984 -6.5418 0.5492 -0.3564

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