GENERAL INFO

Title: 000157704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1257.13596266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5913 6.1142 0.2773 6.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6480 -160.2527 -140.6583 11.1057 3.4206 -24.7169

JOB |

Energies

Energy Value Units
SCF Done: -1257.13595858 Eh
Zero-point correction 0.354571 Eh
Thermal correction to Energy 0.381361 Eh
Thermal correction to Enthalpy 0.382306 Eh
Thermal correction to Gibbs Free Energy 0.292800 Eh
Sum of electronic and zero-point Energies -1256.781388 Eh
Sum of electronic and thermal Energies -1256.754597 Eh
Sum of electronic and thermal Enthalpies -1256.753653 Eh
Sum of electronic and thermal Free Energies -1256.843158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6934 -2.3036 0.2819 6.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4965 -161.4813 -136.6715 12.0233 19.1808 -13.1894

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