GENERAL INFO

Title: 000142482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76351
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: -427.204041761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5092 0.4481 1.3031 3.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4878 -60.6283 -61.4818 2.1747 4.1945 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -427.204032634 Eh
Zero-point correction 0.230980 Eh
Thermal correction to Energy 0.241956 Eh
Thermal correction to Enthalpy 0.242900 Eh
Thermal correction to Gibbs Free Energy 0.193879 Eh
Sum of electronic and zero-point Energies -426.973052 Eh
Sum of electronic and thermal Energies -426.962077 Eh
Sum of electronic and thermal Enthalpies -426.961133 Eh
Sum of electronic and thermal Free Energies -427.010154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4991 0.4396 1.3328 3.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1363 -60.6499 -61.5313 2.2476 4.4809 -0.1324

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