GENERAL INFO

Title: 000028541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22984
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: -464.265682007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 3.8101 -2.3126 4.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0505 -66.3784 -62.7891 -0.4182 2.4093 2.4751

JOB |

Energies

Energy Value Units
SCF Done: -464.265656175 Eh
Zero-point correction 0.225610 Eh
Thermal correction to Energy 0.238963 Eh
Thermal correction to Enthalpy 0.239907 Eh
Thermal correction to Gibbs Free Energy 0.183289 Eh
Sum of electronic and zero-point Energies -464.040046 Eh
Sum of electronic and thermal Energies -464.026693 Eh
Sum of electronic and thermal Enthalpies -464.025749 Eh
Sum of electronic and thermal Free Energies -464.082367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 3.4594 2.8096 4.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0812 -65.9715 -63.5321 -0.1621 2.3415 -3.0485

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