GENERAL INFO

Title: 000138978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71636
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: -464.216571963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4413 3.2156 -0.8399 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7451 -64.2343 -62.5235 9.2665 -5.0377 1.8681

JOB |

Energies

Energy Value Units
SCF Done: -464.216567370 Eh
Zero-point correction 0.226615 Eh
Thermal correction to Energy 0.239228 Eh
Thermal correction to Enthalpy 0.240172 Eh
Thermal correction to Gibbs Free Energy 0.185884 Eh
Sum of electronic and zero-point Energies -463.989952 Eh
Sum of electronic and thermal Energies -463.977340 Eh
Sum of electronic and thermal Enthalpies -463.976395 Eh
Sum of electronic and thermal Free Energies -464.030683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4378 3.2082 -0.8697 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7741 -64.2485 -62.6920 9.6089 -5.1725 2.0363

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