GENERAL INFO

Title: 000121905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1388.62318472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 1.9989 2.3211 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9330 -156.2294 -171.4446 14.9999 -15.3981 7.0725

JOB |

Energies

Energy Value Units
SCF Done: -1388.62319606 Eh
Zero-point correction 0.384367 Eh
Thermal correction to Energy 0.412844 Eh
Thermal correction to Enthalpy 0.413788 Eh
Thermal correction to Gibbs Free Energy 0.315492 Eh
Sum of electronic and zero-point Energies -1388.238829 Eh
Sum of electronic and thermal Energies -1388.210352 Eh
Sum of electronic and thermal Enthalpies -1388.209408 Eh
Sum of electronic and thermal Free Energies -1388.307704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 1.7954 -2.5170 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4328 -156.2098 -169.9380 -17.7924 -13.3402 -8.4197

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