GENERAL INFO

Title: 000028438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 O 5
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: -1406.74719460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 2.1683 4.5084 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7431 -164.9911 -175.8571 14.1072 14.2372 -13.6809

JOB |

Energies

Energy Value Units
SCF Done: -1406.74718204 Eh
Zero-point correction 0.403595 Eh
Thermal correction to Energy 0.430652 Eh
Thermal correction to Enthalpy 0.431596 Eh
Thermal correction to Gibbs Free Energy 0.345738 Eh
Sum of electronic and zero-point Energies -1406.343587 Eh
Sum of electronic and thermal Energies -1406.316530 Eh
Sum of electronic and thermal Enthalpies -1406.315586 Eh
Sum of electronic and thermal Free Energies -1406.401444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 1.1978 -4.8580 5.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0157 -161.4256 -180.6292 -9.3666 16.0540 11.4025

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