GENERAL INFO

Title: 000288645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192357
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: -807.257750964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9217 -0.8382 1.1091 2.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6950 -90.3442 -105.2675 -2.6043 -3.8018 -2.8711

JOB |

Energies

Energy Value Units
SCF Done: -807.257796343 Eh
Zero-point correction 0.312097 Eh
Thermal correction to Energy 0.329633 Eh
Thermal correction to Enthalpy 0.330577 Eh
Thermal correction to Gibbs Free Energy 0.266793 Eh
Sum of electronic and zero-point Energies -806.945700 Eh
Sum of electronic and thermal Energies -806.928164 Eh
Sum of electronic and thermal Enthalpies -806.927220 Eh
Sum of electronic and thermal Free Energies -806.991004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9259 -0.7965 1.1324 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9502 -90.3703 -105.2363 -2.6204 -3.7898 -2.8188

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