GENERAL INFO

Title: 000087582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55784
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: -464.231485815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -1.1075 2.2386 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4253 -62.9430 -62.0577 0.5226 -4.7461 -1.0200

JOB |

Energies

Energy Value Units
SCF Done: -464.231511242 Eh
Zero-point correction 0.225014 Eh
Thermal correction to Energy 0.238374 Eh
Thermal correction to Enthalpy 0.239318 Eh
Thermal correction to Gibbs Free Energy 0.184219 Eh
Sum of electronic and zero-point Energies -464.006497 Eh
Sum of electronic and thermal Energies -463.993137 Eh
Sum of electronic and thermal Enthalpies -463.992193 Eh
Sum of electronic and thermal Free Energies -464.047293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9966 1.3481 2.1207 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3471 -62.8230 -62.3198 1.0374 4.6560 0.9856

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