GENERAL INFO

Title: 000117477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89518
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: -464.301562071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2953 -1.6367 -0.3367 1.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1433 -68.9165 -62.1240 -1.9889 -0.3631 -1.7002

JOB |

Energies

Energy Value Units
SCF Done: -464.301532182 Eh
Zero-point correction 0.226656 Eh
Thermal correction to Energy 0.238721 Eh
Thermal correction to Enthalpy 0.239666 Eh
Thermal correction to Gibbs Free Energy 0.188007 Eh
Sum of electronic and zero-point Energies -464.074876 Eh
Sum of electronic and thermal Energies -464.062811 Eh
Sum of electronic and thermal Enthalpies -464.061867 Eh
Sum of electronic and thermal Free Energies -464.113525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -1.6526 0.2509 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1495 -69.3528 -61.8474 -1.9970 0.3888 0.9694

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