GENERAL INFO

Title: 000196334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 6
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: -1065.63499039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4905 0.2622 1.7279 6.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3070 -120.1786 -121.9331 6.1655 -1.9410 15.1344

JOB |

Energies

Energy Value Units
SCF Done: -1065.63489662 Eh
Zero-point correction 0.308110 Eh
Thermal correction to Energy 0.328567 Eh
Thermal correction to Enthalpy 0.329511 Eh
Thermal correction to Gibbs Free Energy 0.258404 Eh
Sum of electronic and zero-point Energies -1065.326786 Eh
Sum of electronic and thermal Energies -1065.306330 Eh
Sum of electronic and thermal Enthalpies -1065.305386 Eh
Sum of electronic and thermal Free Energies -1065.376492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4717 -0.3864 -1.7724 6.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8625 -118.6047 -123.3371 -5.6449 2.8943 15.0762

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