GENERAL INFO

Title: 000018821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13267
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: -464.263825665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 1.1246 1.5409 2.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9474 -64.5678 -63.7004 1.6154 2.0012 2.3305

JOB |

Energies

Energy Value Units
SCF Done: -464.263678149 Eh
Zero-point correction 0.229967 Eh
Thermal correction to Energy 0.240980 Eh
Thermal correction to Enthalpy 0.241924 Eh
Thermal correction to Gibbs Free Energy 0.194008 Eh
Sum of electronic and zero-point Energies -464.033711 Eh
Sum of electronic and thermal Energies -464.022698 Eh
Sum of electronic and thermal Enthalpies -464.021754 Eh
Sum of electronic and thermal Free Energies -464.069670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7484 -1.2792 1.4272 2.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0748 -63.9978 -64.3006 1.9113 -1.8495 -2.3547

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