GENERAL INFO

Title: 000007735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4145
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: -464.277104052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4204 -63.1289 -56.2232 -7.4063 10.6385 1.5879

JOB |

Energies

Energy Value Units
SCF Done: -464.277090461 Eh
Zero-point correction 0.230537 Eh
Thermal correction to Energy 0.241581 Eh
Thermal correction to Enthalpy 0.242525 Eh
Thermal correction to Gibbs Free Energy 0.194211 Eh
Sum of electronic and zero-point Energies -464.046553 Eh
Sum of electronic and thermal Energies -464.035510 Eh
Sum of electronic and thermal Enthalpies -464.034565 Eh
Sum of electronic and thermal Free Energies -464.082880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9313 -63.1241 -56.7172 -7.2890 -11.2315 -1.8407

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