GENERAL INFO

Title: 000001773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 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: -1538.48668706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1563 8.8423 -8.4240 12.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3273 -196.9043 -192.7769 -61.1133 8.4625 1.1256

JOB |

Energies

Energy Value Units
SCF Done: -1538.48664702 Eh
Zero-point correction 0.446864 Eh
Thermal correction to Energy 0.478268 Eh
Thermal correction to Enthalpy 0.479212 Eh
Thermal correction to Gibbs Free Energy 0.376329 Eh
Sum of electronic and zero-point Energies -1538.039783 Eh
Sum of electronic and thermal Energies -1538.008379 Eh
Sum of electronic and thermal Enthalpies -1538.007435 Eh
Sum of electronic and thermal Free Energies -1538.110318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3065 -9.5754 -7.5159 12.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7673 -198.0553 -193.3638 -61.6866 -2.9826 -0.8360

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