GENERAL INFO

Title: 000010819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -465.209442800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4944 0.8643 0.2917 1.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5273 -66.9537 -65.9617 6.6636 -2.6367 0.5683

JOB |

Energies

Energy Value Units
SCF Done: -465.209428206 Eh
Zero-point correction 0.235038 Eh
Thermal correction to Energy 0.247085 Eh
Thermal correction to Enthalpy 0.248029 Eh
Thermal correction to Gibbs Free Energy 0.196643 Eh
Sum of electronic and zero-point Energies -464.974390 Eh
Sum of electronic and thermal Energies -464.962344 Eh
Sum of electronic and thermal Enthalpies -464.961399 Eh
Sum of electronic and thermal Free Energies -465.012786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4801 0.7251 -0.5898 1.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6617 -67.0047 -65.7541 -6.9784 -0.0177 0.1190

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