GENERAL INFO

Title: 000162566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101302
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: -427.176820356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5504 0.8271 0.6688 4.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4671 -60.5606 -62.3552 2.3106 3.3268 -1.9701

JOB |

Energies

Energy Value Units
SCF Done: -427.176813755 Eh
Zero-point correction 0.227135 Eh
Thermal correction to Energy 0.240009 Eh
Thermal correction to Enthalpy 0.240953 Eh
Thermal correction to Gibbs Free Energy 0.186334 Eh
Sum of electronic and zero-point Energies -426.949679 Eh
Sum of electronic and thermal Energies -426.936805 Eh
Sum of electronic and thermal Enthalpies -426.935860 Eh
Sum of electronic and thermal Free Energies -426.990480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5565 0.0667 1.0357 4.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7269 -59.7377 -63.1218 -1.6579 -3.7466 -1.3197

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