GENERAL INFO

Title: 000017166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11912
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: -427.170067880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7630 1.2171 -1.1957 5.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2196 -64.1105 -60.0525 -4.6483 5.8184 0.4549

JOB |

Energies

Energy Value Units
SCF Done: -427.170012519 Eh
Zero-point correction 0.227219 Eh
Thermal correction to Energy 0.239941 Eh
Thermal correction to Enthalpy 0.240885 Eh
Thermal correction to Gibbs Free Energy 0.186478 Eh
Sum of electronic and zero-point Energies -426.942793 Eh
Sum of electronic and thermal Energies -426.930071 Eh
Sum of electronic and thermal Enthalpies -426.929127 Eh
Sum of electronic and thermal Free Energies -426.983535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7511 0.9437 1.4610 5.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8562 -63.7335 -60.5435 3.5317 7.1794 -1.3442

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