GENERAL INFO

Title: 000253177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.256411537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5136 -1.5618 0.6918 1.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8137 -115.7969 -98.3719 -4.8063 -7.8265 -1.1586

JOB |

Energies

Energy Value Units
SCF Done: -807.256474341 Eh
Zero-point correction 0.309203 Eh
Thermal correction to Energy 0.326716 Eh
Thermal correction to Enthalpy 0.327660 Eh
Thermal correction to Gibbs Free Energy 0.265438 Eh
Sum of electronic and zero-point Energies -806.947271 Eh
Sum of electronic and thermal Energies -806.929759 Eh
Sum of electronic and thermal Enthalpies -806.928814 Eh
Sum of electronic and thermal Free Energies -806.991037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5426 1.5293 -0.7402 1.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5622 -116.0685 -98.3930 4.4096 7.6240 -0.7813

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