GENERAL INFO

Title: 000207508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123518
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: -1335.60580331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0299 6.9886 5.9740 10.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6606 -154.1122 -160.7785 7.0833 5.0231 -5.3360

JOB |

Energies

Energy Value Units
SCF Done: -1335.60580324 Eh
Zero-point correction 0.410692 Eh
Thermal correction to Energy 0.439523 Eh
Thermal correction to Enthalpy 0.440467 Eh
Thermal correction to Gibbs Free Energy 0.348821 Eh
Sum of electronic and zero-point Energies -1335.195111 Eh
Sum of electronic and thermal Energies -1335.166280 Eh
Sum of electronic and thermal Enthalpies -1335.165336 Eh
Sum of electronic and thermal Free Energies -1335.256982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7341 8.5664 4.9389 10.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8295 -159.7041 -156.2936 4.4252 1.3252 -4.7596

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