GENERAL INFO

Title: 000092440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 7 O 3
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: -1459.08191777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5379 -1.1633 0.3134 12.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4803 -202.2716 -186.7037 22.5552 1.8229 -3.2597

JOB |

Energies

Energy Value Units
SCF Done: -1459.08190824 Eh
Zero-point correction 0.422154 Eh
Thermal correction to Energy 0.453236 Eh
Thermal correction to Enthalpy 0.454180 Eh
Thermal correction to Gibbs Free Energy 0.356764 Eh
Sum of electronic and zero-point Energies -1458.659754 Eh
Sum of electronic and thermal Energies -1458.628672 Eh
Sum of electronic and thermal Enthalpies -1458.627728 Eh
Sum of electronic and thermal Free Energies -1458.725145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5674 -0.8401 -0.0422 12.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6452 -203.2279 -186.7510 -22.9563 1.6594 3.1957

Report data Creative Commons License
This HTML file Creative Commons License