GENERAL INFO

Title: 000078321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53208
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: -809.650846334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.0522 -0.1204 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3143 -115.8262 -101.2089 -0.0075 0.1351 -0.6404

JOB |

Energies

Energy Value Units
SCF Done: -809.650835006 Eh
Zero-point correction 0.351848 Eh
Thermal correction to Energy 0.372875 Eh
Thermal correction to Enthalpy 0.373819 Eh
Thermal correction to Gibbs Free Energy 0.297603 Eh
Sum of electronic and zero-point Energies -809.298987 Eh
Sum of electronic and thermal Energies -809.277960 Eh
Sum of electronic and thermal Enthalpies -809.277016 Eh
Sum of electronic and thermal Free Energies -809.353232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.0545 -0.0255 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3144 -115.9295 -101.1825 -0.0034 0.1556 -0.1652

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