GENERAL INFO

Title: 000102995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1104.97974737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 -2.3740 -1.8392 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1737 -132.4854 -131.2034 7.7250 -3.9008 -9.9294

JOB |

Energies

Energy Value Units
SCF Done: -1104.97981413 Eh
Zero-point correction 0.332648 Eh
Thermal correction to Energy 0.355691 Eh
Thermal correction to Enthalpy 0.356635 Eh
Thermal correction to Gibbs Free Energy 0.277551 Eh
Sum of electronic and zero-point Energies -1104.647166 Eh
Sum of electronic and thermal Energies -1104.624123 Eh
Sum of electronic and thermal Enthalpies -1104.623179 Eh
Sum of electronic and thermal Free Energies -1104.702263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 2.5106 1.6351 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0388 -133.6318 -129.6951 -7.3846 4.3250 -9.5555

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