GENERAL INFO

Title: 000000379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5110
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: -464.308137382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 -1.4319 -0.0208 1.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9985 -68.9530 -61.4482 4.3387 0.0754 -0.1226

JOB |

Energies

Energy Value Units
SCF Done: -464.308137229 Eh
Zero-point correction 0.227446 Eh
Thermal correction to Energy 0.240191 Eh
Thermal correction to Enthalpy 0.241135 Eh
Thermal correction to Gibbs Free Energy 0.186567 Eh
Sum of electronic and zero-point Energies -464.080691 Eh
Sum of electronic and thermal Energies -464.067947 Eh
Sum of electronic and thermal Enthalpies -464.067002 Eh
Sum of electronic and thermal Free Energies -464.121571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -1.4331 -0.0013 1.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0699 -69.0142 -61.4463 4.4550 0.0157 -0.0211

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