GENERAL INFO

Title: 000207628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -809.673931879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -2.0647 -2.6779 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8518 -99.4306 -111.7104 -0.0474 0.0116 -10.7377

JOB |

Energies

Energy Value Units
SCF Done: -809.673987162 Eh
Zero-point correction 0.350976 Eh
Thermal correction to Energy 0.372197 Eh
Thermal correction to Enthalpy 0.373142 Eh
Thermal correction to Gibbs Free Energy 0.298128 Eh
Sum of electronic and zero-point Energies -809.323011 Eh
Sum of electronic and thermal Energies -809.301790 Eh
Sum of electronic and thermal Enthalpies -809.300846 Eh
Sum of electronic and thermal Free Energies -809.375859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.8190 -2.8507 3.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8520 -97.7095 -113.5741 -0.0119 0.0121 -9.5668

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