GENERAL INFO

Title: 000141505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73306
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: -427.149515945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 -0.1633 -1.4743 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0196 -57.6754 -66.9993 0.0200 0.0095 -0.8479

JOB |

Energies

Energy Value Units
SCF Done: -427.149514654 Eh
Zero-point correction 0.226269 Eh
Thermal correction to Energy 0.239009 Eh
Thermal correction to Enthalpy 0.239954 Eh
Thermal correction to Gibbs Free Energy 0.187025 Eh
Sum of electronic and zero-point Energies -426.923245 Eh
Sum of electronic and thermal Energies -426.910505 Eh
Sum of electronic and thermal Enthalpies -426.909561 Eh
Sum of electronic and thermal Free Energies -426.962490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -0.5431 -1.3799 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0204 -58.6944 -65.9473 -0.0129 0.0233 -3.0295

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