GENERAL INFO

Title: 000032760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19335
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: -502.323350028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2813 -1.2943 3.2525 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4243 -68.2033 -65.2159 1.8294 -3.0932 -0.9971

JOB |

Energies

Energy Value Units
SCF Done: -502.323324211 Eh
Zero-point correction 0.231381 Eh
Thermal correction to Energy 0.245275 Eh
Thermal correction to Enthalpy 0.246219 Eh
Thermal correction to Gibbs Free Energy 0.189134 Eh
Sum of electronic and zero-point Energies -502.091943 Eh
Sum of electronic and thermal Energies -502.078049 Eh
Sum of electronic and thermal Enthalpies -502.077105 Eh
Sum of electronic and thermal Free Energies -502.134190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3508 -3.4224 0.4677 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1372 -65.0044 -68.6523 -3.6452 0.4948 0.7329

Report data Creative Commons License
This HTML file Creative Commons License