GENERAL INFO

Title: 000296308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5
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: -920.437462767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.3089 0.0024 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8700 -120.6243 -111.9159 -0.0059 0.0489 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -920.437462779 Eh
Zero-point correction 0.317594 Eh
Thermal correction to Energy 0.338219 Eh
Thermal correction to Enthalpy 0.339164 Eh
Thermal correction to Gibbs Free Energy 0.264575 Eh
Sum of electronic and zero-point Energies -920.119868 Eh
Sum of electronic and thermal Energies -920.099243 Eh
Sum of electronic and thermal Enthalpies -920.098299 Eh
Sum of electronic and thermal Free Energies -920.172887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3089 0.0005 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8699 -119.8784 -111.9160 0.0000 -0.0177 -0.0020

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