GENERAL INFO

Title: 000090092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57579
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: -464.269637640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0867 -1.3754 -3.0416 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9517 -60.0722 -66.6663 -5.7987 3.8688 -1.2231

JOB |

Energies

Energy Value Units
SCF Done: -464.269634790 Eh
Zero-point correction 0.231050 Eh
Thermal correction to Energy 0.241782 Eh
Thermal correction to Enthalpy 0.242726 Eh
Thermal correction to Gibbs Free Energy 0.195763 Eh
Sum of electronic and zero-point Energies -464.038585 Eh
Sum of electronic and thermal Energies -464.027853 Eh
Sum of electronic and thermal Enthalpies -464.026909 Eh
Sum of electronic and thermal Free Energies -464.073872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 1.3955 3.0326 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8613 -60.1518 -66.7288 5.7961 -3.9147 -1.2416

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