GENERAL INFO

Title: 000164025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100827
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: -1406.77293922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5588 1.5895 0.4639 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6653 -161.5142 -173.4480 -12.9897 1.4748 5.0359

JOB |

Energies

Energy Value Units
SCF Done: -1406.77290670 Eh
Zero-point correction 0.400996 Eh
Thermal correction to Energy 0.430296 Eh
Thermal correction to Enthalpy 0.431240 Eh
Thermal correction to Gibbs Free Energy 0.334280 Eh
Sum of electronic and zero-point Energies -1406.371911 Eh
Sum of electronic and thermal Energies -1406.342611 Eh
Sum of electronic and thermal Enthalpies -1406.341667 Eh
Sum of electronic and thermal Free Energies -1406.438627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6992 -1.2897 0.5876 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5294 -165.4413 -171.4692 -12.8623 0.5179 -6.0498

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