GENERAL INFO

Title: 000219728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.546993812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7126 -1.7168 1.2148 3.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5418 -79.5647 -83.8055 -7.0374 -0.1092 -6.9741

JOB |

Energies

Energy Value Units
SCF Done: -726.546953458 Eh
Zero-point correction 0.225873 Eh
Thermal correction to Energy 0.238891 Eh
Thermal correction to Enthalpy 0.239836 Eh
Thermal correction to Gibbs Free Energy 0.186973 Eh
Sum of electronic and zero-point Energies -726.321080 Eh
Sum of electronic and thermal Energies -726.308062 Eh
Sum of electronic and thermal Enthalpies -726.307118 Eh
Sum of electronic and thermal Free Energies -726.359981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6752 -1.8607 -1.0788 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3905 -78.8467 -84.7646 7.1502 -0.4553 6.6739

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