GENERAL INFO

Title: 000231998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.662584977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 0.0760 -0.0693 0.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1023 -116.0924 -101.5956 19.1938 -0.7208 0.5787

JOB |

Energies

Energy Value Units
SCF Done: -809.662579081 Eh
Zero-point correction 0.352424 Eh
Thermal correction to Energy 0.373948 Eh
Thermal correction to Enthalpy 0.374892 Eh
Thermal correction to Gibbs Free Energy 0.295910 Eh
Sum of electronic and zero-point Energies -809.310155 Eh
Sum of electronic and thermal Energies -809.288631 Eh
Sum of electronic and thermal Enthalpies -809.287687 Eh
Sum of electronic and thermal Free Energies -809.366669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 -0.0760 0.0672 0.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0197 -116.2217 -101.5704 -19.1462 0.1344 0.1080

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