GENERAL INFO

Title: 000009269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 4
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: -614.490512015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 5.8599 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6255 -66.6222 -75.5020 0.0014 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.490489784 Eh
Zero-point correction 0.238200 Eh
Thermal correction to Energy 0.250644 Eh
Thermal correction to Enthalpy 0.251588 Eh
Thermal correction to Gibbs Free Energy 0.199082 Eh
Sum of electronic and zero-point Energies -614.252289 Eh
Sum of electronic and thermal Energies -614.239846 Eh
Sum of electronic and thermal Enthalpies -614.238902 Eh
Sum of electronic and thermal Free Energies -614.291408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 5.8592 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6264 -66.6225 -75.9442 -0.0008 -0.0002 0.0000

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