GENERAL INFO

Title: 000102843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84027
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: -502.350841365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8835 3.4645 -1.7348 5.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9544 -73.2969 -66.1824 9.0914 -2.8561 2.6714

JOB |

Energies

Energy Value Units
SCF Done: -502.350843610 Eh
Zero-point correction 0.234572 Eh
Thermal correction to Energy 0.246421 Eh
Thermal correction to Enthalpy 0.247365 Eh
Thermal correction to Gibbs Free Energy 0.197934 Eh
Sum of electronic and zero-point Energies -502.116272 Eh
Sum of electronic and thermal Energies -502.104423 Eh
Sum of electronic and thermal Enthalpies -502.103479 Eh
Sum of electronic and thermal Free Energies -502.152910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4722 3.9018 -1.6758 5.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3064 -75.7779 -66.0896 9.4652 -2.4941 2.9029

Report data Creative Commons License
This HTML file Creative Commons License