GENERAL INFO

Title: 000003026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.630511607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 0.0086 -0.0085 0.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9621 -117.6197 -129.1857 0.0144 0.0182 -8.5881

JOB |

Energies

Energy Value Units
SCF Done: -922.630513393 Eh
Zero-point correction 0.348034 Eh
Thermal correction to Energy 0.369918 Eh
Thermal correction to Enthalpy 0.370863 Eh
Thermal correction to Gibbs Free Energy 0.294450 Eh
Sum of electronic and zero-point Energies -922.282480 Eh
Sum of electronic and thermal Energies -922.260595 Eh
Sum of electronic and thermal Enthalpies -922.259651 Eh
Sum of electronic and thermal Free Energies -922.336063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 -0.0079 -0.0083 0.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1148 -118.1756 -128.6303 0.0009 -0.0409 8.9375

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