GENERAL INFO

Title: 000183050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.111537220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1143 -1.8188 0.3314 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0311 -91.5284 -93.4165 -1.4199 -0.5738 1.1876

JOB |

Energies

Energy Value Units
SCF Done: -731.111547328 Eh
Zero-point correction 0.294502 Eh
Thermal correction to Energy 0.312870 Eh
Thermal correction to Enthalpy 0.313814 Eh
Thermal correction to Gibbs Free Energy 0.249417 Eh
Sum of electronic and zero-point Energies -730.817045 Eh
Sum of electronic and thermal Energies -730.798677 Eh
Sum of electronic and thermal Enthalpies -730.797733 Eh
Sum of electronic and thermal Free Energies -730.862131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 1.6662 -0.3140 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3828 -91.4178 -93.3359 0.0464 0.2453 1.1498

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