GENERAL INFO

Title: 000016777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12181
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: -427.161851125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3254 -1.5100 -1.5856 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0352 -62.3298 -60.8526 -6.9042 -7.9792 0.4343

JOB |

Energies

Energy Value Units
SCF Done: -427.161847267 Eh
Zero-point correction 0.226479 Eh
Thermal correction to Energy 0.239343 Eh
Thermal correction to Enthalpy 0.240288 Eh
Thermal correction to Gibbs Free Energy 0.185130 Eh
Sum of electronic and zero-point Energies -426.935368 Eh
Sum of electronic and thermal Energies -426.922504 Eh
Sum of electronic and thermal Enthalpies -426.921560 Eh
Sum of electronic and thermal Free Energies -426.976717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3336 1.5008 1.5824 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6290 -62.2148 -61.0115 7.0340 8.2103 0.4507

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