GENERAL INFO

Title: 000265108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.282873538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6420 0.3531 -0.0958 0.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3499 -76.9474 -59.3907 2.0991 0.3448 -1.5255

JOB |

Energies

Energy Value Units
SCF Done: -464.282849842 Eh
Zero-point correction 0.228590 Eh
Thermal correction to Energy 0.239930 Eh
Thermal correction to Enthalpy 0.240875 Eh
Thermal correction to Gibbs Free Energy 0.193116 Eh
Sum of electronic and zero-point Energies -464.054260 Eh
Sum of electronic and thermal Energies -464.042919 Eh
Sum of electronic and thermal Enthalpies -464.041975 Eh
Sum of electronic and thermal Free Energies -464.089734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 -0.3330 0.0932 0.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2507 -76.9218 -59.5155 -1.4261 -0.3201 -2.1279

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