GENERAL INFO

Title: 000102524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.202867217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 3.1553 -0.1471 3.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5675 -70.3085 -60.6119 6.8225 -0.5290 0.2723

JOB |

Energies

Energy Value Units
SCF Done: -427.202870060 Eh
Zero-point correction 0.230262 Eh
Thermal correction to Energy 0.241541 Eh
Thermal correction to Enthalpy 0.242485 Eh
Thermal correction to Gibbs Free Energy 0.192277 Eh
Sum of electronic and zero-point Energies -426.972608 Eh
Sum of electronic and thermal Energies -426.961329 Eh
Sum of electronic and thermal Enthalpies -426.960385 Eh
Sum of electronic and thermal Free Energies -427.010593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2842 -3.1634 0.1370 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3128 -70.8884 -60.6114 -6.9844 0.5180 0.2703

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