GENERAL INFO

Title: 000189860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116806
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: -809.648040501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6229 0.2884 -0.6621 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5268 -103.0696 -108.0367 -2.6690 -8.8413 2.7643

JOB |

Energies

Energy Value Units
SCF Done: -809.648046586 Eh
Zero-point correction 0.354756 Eh
Thermal correction to Energy 0.374485 Eh
Thermal correction to Enthalpy 0.375430 Eh
Thermal correction to Gibbs Free Energy 0.304390 Eh
Sum of electronic and zero-point Energies -809.293291 Eh
Sum of electronic and thermal Energies -809.273561 Eh
Sum of electronic and thermal Enthalpies -809.272617 Eh
Sum of electronic and thermal Free Energies -809.343657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 -0.0640 0.7520 2.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0841 -103.3782 -108.9557 4.3554 -8.6048 -1.1600

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