GENERAL INFO

Title: 000087839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56888
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: -465.200781835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5397 -0.6607 -0.6035 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8013 -65.2863 -68.8850 4.5299 1.8891 -1.0120

JOB |

Energies

Energy Value Units
SCF Done: -465.200733214 Eh
Zero-point correction 0.234603 Eh
Thermal correction to Energy 0.246182 Eh
Thermal correction to Enthalpy 0.247126 Eh
Thermal correction to Gibbs Free Energy 0.198809 Eh
Sum of electronic and zero-point Energies -464.966131 Eh
Sum of electronic and thermal Energies -464.954552 Eh
Sum of electronic and thermal Enthalpies -464.953607 Eh
Sum of electronic and thermal Free Energies -465.001924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5716 -0.5967 -0.5877 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0942 -64.9469 -68.8056 4.4721 1.9662 -0.7885

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