GENERAL INFO

Title: 000010885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6310
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: -464.303670951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8438 1.6231 -0.6141 1.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8240 -67.8434 -61.8614 -3.7688 0.6110 1.9438

JOB |

Energies

Energy Value Units
SCF Done: -464.303673194 Eh
Zero-point correction 0.226297 Eh
Thermal correction to Energy 0.238561 Eh
Thermal correction to Enthalpy 0.239505 Eh
Thermal correction to Gibbs Free Energy 0.186880 Eh
Sum of electronic and zero-point Energies -464.077376 Eh
Sum of electronic and thermal Energies -464.065112 Eh
Sum of electronic and thermal Enthalpies -464.064168 Eh
Sum of electronic and thermal Free Energies -464.116793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8195 1.6245 -0.6427 1.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7524 -67.9733 -61.9183 -3.6454 0.6200 2.0656

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