GENERAL INFO

Title: 000037336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1335.66641015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.4263 0.0055 0.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0634 -142.2396 -144.5642 0.2395 -13.4162 0.1329

JOB |

Energies

Energy Value Units
SCF Done: -1335.66640551 Eh
Zero-point correction 0.410857 Eh
Thermal correction to Energy 0.439060 Eh
Thermal correction to Enthalpy 0.440004 Eh
Thermal correction to Gibbs Free Energy 0.344687 Eh
Sum of electronic and zero-point Energies -1335.255549 Eh
Sum of electronic and thermal Energies -1335.227345 Eh
Sum of electronic and thermal Enthalpies -1335.226401 Eh
Sum of electronic and thermal Free Energies -1335.321719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.4262 0.0054 0.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0822 -142.3317 -143.5477 -0.0077 12.4942 0.0020

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