GENERAL INFO

Title: 000007351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4496
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: -464.304277894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 1.7331 0.4570 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5651 -67.6990 -61.5637 4.9331 0.1978 -0.6202

JOB |

Energies

Energy Value Units
SCF Done: -464.304280209 Eh
Zero-point correction 0.226348 Eh
Thermal correction to Energy 0.239438 Eh
Thermal correction to Enthalpy 0.240382 Eh
Thermal correction to Gibbs Free Energy 0.185609 Eh
Sum of electronic and zero-point Energies -464.077932 Eh
Sum of electronic and thermal Energies -464.064842 Eh
Sum of electronic and thermal Enthalpies -464.063898 Eh
Sum of electronic and thermal Free Energies -464.118671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9102 1.5569 0.9171 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4850 -67.1245 -62.3748 4.6315 1.4485 -2.2283

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