GENERAL INFO

Title: 000033152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21996
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: -464.279209085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 -0.2436 -0.4869 0.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3197 -64.8059 -61.3664 0.4209 -0.6413 -3.8266

JOB |

Energies

Energy Value Units
SCF Done: -464.279135206 Eh
Zero-point correction 0.229711 Eh
Thermal correction to Energy 0.240920 Eh
Thermal correction to Enthalpy 0.241865 Eh
Thermal correction to Gibbs Free Energy 0.192768 Eh
Sum of electronic and zero-point Energies -464.049424 Eh
Sum of electronic and thermal Energies -464.038215 Eh
Sum of electronic and thermal Enthalpies -464.037271 Eh
Sum of electronic and thermal Free Energies -464.086367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 -0.2713 -0.4726 0.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3131 -65.2266 -60.9745 0.2650 -0.7259 -3.6074

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