GENERAL INFO

Title: 000086093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -804.824617877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9471 -3.1208 -0.4661 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0524 -99.0396 -103.9127 -5.1774 -8.5255 4.8201

JOB |

Energies

Energy Value Units
SCF Done: -804.824627032 Eh
Zero-point correction 0.263451 Eh
Thermal correction to Energy 0.281022 Eh
Thermal correction to Enthalpy 0.281967 Eh
Thermal correction to Gibbs Free Energy 0.214056 Eh
Sum of electronic and zero-point Energies -804.561176 Eh
Sum of electronic and thermal Energies -804.543605 Eh
Sum of electronic and thermal Enthalpies -804.542660 Eh
Sum of electronic and thermal Free Energies -804.610571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 3.1527 0.1521 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1884 -97.9185 -104.9043 5.6725 7.9150 4.2373

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