GENERAL INFO

Title: 000121558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -807.226957796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3015 -1.7482 -0.0839 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1075 -100.7697 -101.1964 -6.7803 -1.5085 -6.7391

JOB |

Energies

Energy Value Units
SCF Done: -807.226956628 Eh
Zero-point correction 0.308205 Eh
Thermal correction to Energy 0.327460 Eh
Thermal correction to Enthalpy 0.328404 Eh
Thermal correction to Gibbs Free Energy 0.259001 Eh
Sum of electronic and zero-point Energies -806.918752 Eh
Sum of electronic and thermal Energies -806.899497 Eh
Sum of electronic and thermal Enthalpies -806.898552 Eh
Sum of electronic and thermal Free Energies -806.967956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3124 -1.6047 0.6286 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9500 -96.2240 -106.2682 5.3212 -3.9527 4.9363

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