GENERAL INFO

Title: 000089963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.166384733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6960 -2.0009 -1.3392 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9999 -103.5749 -103.9161 -6.4346 -1.0472 8.7542

JOB |

Energies

Energy Value Units
SCF Done: -881.166423046 Eh
Zero-point correction 0.292190 Eh
Thermal correction to Energy 0.310723 Eh
Thermal correction to Enthalpy 0.311667 Eh
Thermal correction to Gibbs Free Energy 0.241747 Eh
Sum of electronic and zero-point Energies -880.874233 Eh
Sum of electronic and thermal Energies -880.855700 Eh
Sum of electronic and thermal Enthalpies -880.854756 Eh
Sum of electronic and thermal Free Energies -880.924676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 3.0517 1.7113 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0722 -106.9308 -104.2013 4.0182 2.2655 7.7964

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