GENERAL INFO

Title: 000075596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -841.963164640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1364 -5.4129 0.8212 5.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9333 -100.0054 -102.7533 5.8038 -0.7952 -0.6703

JOB |

Energies

Energy Value Units
SCF Done: -841.963193203 Eh
Zero-point correction 0.262177 Eh
Thermal correction to Energy 0.280417 Eh
Thermal correction to Enthalpy 0.281361 Eh
Thermal correction to Gibbs Free Energy 0.214765 Eh
Sum of electronic and zero-point Energies -841.701016 Eh
Sum of electronic and thermal Energies -841.682777 Eh
Sum of electronic and thermal Enthalpies -841.681832 Eh
Sum of electronic and thermal Free Energies -841.748428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0955 5.4830 0.0432 5.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1046 -100.2665 -102.8935 -6.4306 0.0163 -0.1544

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