GENERAL INFO

Title: 000069852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -464.277904192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5628 0.3811 1.5935 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2600 -65.6738 -62.1538 0.8035 -0.2177 -0.1609

JOB |

Energies

Energy Value Units
SCF Done: -464.277893062 Eh
Zero-point correction 0.228622 Eh
Thermal correction to Energy 0.239962 Eh
Thermal correction to Enthalpy 0.240906 Eh
Thermal correction to Gibbs Free Energy 0.192520 Eh
Sum of electronic and zero-point Energies -464.049271 Eh
Sum of electronic and thermal Energies -464.037931 Eh
Sum of electronic and thermal Enthalpies -464.036987 Eh
Sum of electronic and thermal Free Energies -464.085373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5498 -0.4494 -1.5882 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2618 -65.6880 -62.1260 -0.8105 0.2078 -0.0506

Report data Creative Commons License
This HTML file Creative Commons License