GENERAL INFO

Title: 000034707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27959
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: -464.275423028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 2.0553 -2.0997 2.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0453 -62.6035 -62.2670 3.8363 -0.5926 -1.2854

JOB |

Energies

Energy Value Units
SCF Done: -464.275360767 Eh
Zero-point correction 0.228821 Eh
Thermal correction to Energy 0.240276 Eh
Thermal correction to Enthalpy 0.241221 Eh
Thermal correction to Gibbs Free Energy 0.192315 Eh
Sum of electronic and zero-point Energies -464.046540 Eh
Sum of electronic and thermal Energies -464.035084 Eh
Sum of electronic and thermal Enthalpies -464.034140 Eh
Sum of electronic and thermal Free Energies -464.083046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3116 -2.3525 -1.7856 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6178 -61.8391 -62.6696 4.0854 0.0171 1.0429

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