GENERAL INFO

Title: 000007199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4631
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: -427.202898481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -3.1017 -1.3344 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5452 -70.6869 -62.1679 0.0775 0.7411 -4.3870

JOB |

Energies

Energy Value Units
SCF Done: -427.202946849 Eh
Zero-point correction 0.231403 Eh
Thermal correction to Energy 0.242333 Eh
Thermal correction to Enthalpy 0.243277 Eh
Thermal correction to Gibbs Free Energy 0.194305 Eh
Sum of electronic and zero-point Energies -426.971544 Eh
Sum of electronic and thermal Energies -426.960614 Eh
Sum of electronic and thermal Enthalpies -426.959670 Eh
Sum of electronic and thermal Free Energies -427.008642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 -3.1932 1.1583 3.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5600 -71.3444 -61.6830 -0.6362 0.9214 3.9008

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