GENERAL INFO

Title: 000001405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: -1651.38364762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8053 2.6648 -4.3393 6.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5732 -156.1994 -226.4676 8.4940 -63.8833 -12.5584

JOB |

Energies

Energy Value Units
SCF Done: -1651.38371337 Eh
Zero-point correction 0.439602 Eh
Thermal correction to Energy 0.473074 Eh
Thermal correction to Enthalpy 0.474018 Eh
Thermal correction to Gibbs Free Energy 0.368104 Eh
Sum of electronic and zero-point Energies -1650.944112 Eh
Sum of electronic and thermal Energies -1650.910639 Eh
Sum of electronic and thermal Enthalpies -1650.909695 Eh
Sum of electronic and thermal Free Energies -1651.015609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7279 -1.0376 -5.0444 6.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7562 -174.1188 -206.7721 -15.9505 63.9457 32.5743

Report data Creative Commons License
This HTML file Creative Commons License