GENERAL INFO

Title: 000061448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44822
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: -464.300128245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 -0.8995 -1.5342 2.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2334 -62.5009 -65.0264 5.5117 6.7494 -2.0336

JOB |

Energies

Energy Value Units
SCF Done: -464.300080237 Eh
Zero-point correction 0.226790 Eh
Thermal correction to Energy 0.238946 Eh
Thermal correction to Enthalpy 0.239890 Eh
Thermal correction to Gibbs Free Energy 0.187357 Eh
Sum of electronic and zero-point Energies -464.073290 Eh
Sum of electronic and thermal Energies -464.061134 Eh
Sum of electronic and thermal Enthalpies -464.060190 Eh
Sum of electronic and thermal Free Energies -464.112723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 0.7933 -1.6274 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9745 -62.3936 -65.6097 5.0233 -7.1639 2.0689

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