GENERAL INFO

Title: 000008843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8455
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: -465.209702583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1112 2.8308 -1.8777 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3051 -69.1970 -64.9592 -10.5956 4.4320 2.2358

JOB |

Energies

Energy Value Units
SCF Done: -465.209705904 Eh
Zero-point correction 0.231406 Eh
Thermal correction to Energy 0.245124 Eh
Thermal correction to Enthalpy 0.246068 Eh
Thermal correction to Gibbs Free Energy 0.189840 Eh
Sum of electronic and zero-point Energies -464.978300 Eh
Sum of electronic and thermal Energies -464.964582 Eh
Sum of electronic and thermal Enthalpies -464.963638 Eh
Sum of electronic and thermal Free Energies -465.019866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1476 -3.1457 1.1580 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7960 -69.9796 -64.1551 11.5683 -1.5587 0.8378

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