GENERAL INFO

Title: 000091383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.354008738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3578 0.9744 3.6641 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0622 -68.9594 -69.3182 -0.9052 5.8450 -1.1092

JOB |

Energies

Energy Value Units
SCF Done: -502.353926652 Eh
Zero-point correction 0.234774 Eh
Thermal correction to Energy 0.246410 Eh
Thermal correction to Enthalpy 0.247354 Eh
Thermal correction to Gibbs Free Energy 0.197422 Eh
Sum of electronic and zero-point Energies -502.119153 Eh
Sum of electronic and thermal Energies -502.107517 Eh
Sum of electronic and thermal Enthalpies -502.106573 Eh
Sum of electronic and thermal Free Energies -502.156505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 -1.2187 -3.5215 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4972 -67.9282 -70.9660 4.1371 4.2212 0.1227

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