GENERAL INFO

Title: 000110898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88779
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: -465.197063210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4823 -0.0852 0.2856 3.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0210 -65.6842 -67.2151 -5.5289 0.8065 -1.2741

JOB |

Energies

Energy Value Units
SCF Done: -465.197058589 Eh
Zero-point correction 0.230389 Eh
Thermal correction to Energy 0.244345 Eh
Thermal correction to Enthalpy 0.245289 Eh
Thermal correction to Gibbs Free Energy 0.187620 Eh
Sum of electronic and zero-point Energies -464.966669 Eh
Sum of electronic and thermal Energies -464.952713 Eh
Sum of electronic and thermal Enthalpies -464.951769 Eh
Sum of electronic and thermal Free Energies -465.009439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4883 0.1924 -0.1035 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1273 -66.7528 -67.1938 6.4825 1.9688 0.9300

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