GENERAL INFO

Title: 000118792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90227
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: -502.269833587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1890 0.0001 0.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3014 -62.1637 -68.8074 0.0145 -1.1366 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -502.269872178 Eh
Zero-point correction 0.229341 Eh
Thermal correction to Energy 0.243242 Eh
Thermal correction to Enthalpy 0.244186 Eh
Thermal correction to Gibbs Free Energy 0.188095 Eh
Sum of electronic and zero-point Energies -502.040531 Eh
Sum of electronic and thermal Energies -502.026630 Eh
Sum of electronic and thermal Enthalpies -502.025686 Eh
Sum of electronic and thermal Free Energies -502.081777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1891 0.0001 0.0000 0.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1831 -67.1978 -68.9108 0.0058 -0.0018 1.0610

Report data Creative Commons License
This HTML file Creative Commons License