GENERAL INFO

Title: 000114565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94084
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: -464.289461392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2438 -0.6238 3.3886 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1620 -66.3659 -63.9710 0.1817 4.9475 -0.8144

JOB |

Energies

Energy Value Units
SCF Done: -464.289452772 Eh
Zero-point correction 0.225155 Eh
Thermal correction to Energy 0.238249 Eh
Thermal correction to Enthalpy 0.239193 Eh
Thermal correction to Gibbs Free Energy 0.185285 Eh
Sum of electronic and zero-point Energies -464.064297 Eh
Sum of electronic and thermal Energies -464.051204 Eh
Sum of electronic and thermal Enthalpies -464.050259 Eh
Sum of electronic and thermal Free Energies -464.104168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 0.6596 -3.3818 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0852 -66.2671 -64.2187 0.0712 -4.9360 -1.2472

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