GENERAL INFO

Title: 000041882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27136
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: -1335.73206803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3306 2.4075 0.0159 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5336 -138.6371 -164.7938 -4.3810 -0.6848 0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1335.73200920 Eh
Zero-point correction 0.412626 Eh
Thermal correction to Energy 0.441912 Eh
Thermal correction to Enthalpy 0.442856 Eh
Thermal correction to Gibbs Free Energy 0.344253 Eh
Sum of electronic and zero-point Energies -1335.319383 Eh
Sum of electronic and thermal Energies -1335.290097 Eh
Sum of electronic and thermal Enthalpies -1335.289153 Eh
Sum of electronic and thermal Free Energies -1335.387756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 2.4306 0.0058 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1760 -138.8394 -164.7591 0.2119 -0.4609 -0.0350

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