GENERAL INFO

Title: 000121754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 5 O 7
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: -1609.99737941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7939 2.0284 -4.5556 7.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9178 -199.8438 -177.4702 7.0144 -5.1617 23.6649

JOB |

Energies

Energy Value Units
SCF Done: -1609.99729027 Eh
Zero-point correction 0.380277 Eh
Thermal correction to Energy 0.412037 Eh
Thermal correction to Enthalpy 0.412981 Eh
Thermal correction to Gibbs Free Energy 0.311436 Eh
Sum of electronic and zero-point Energies -1609.617013 Eh
Sum of electronic and thermal Energies -1609.585253 Eh
Sum of electronic and thermal Enthalpies -1609.584309 Eh
Sum of electronic and thermal Free Energies -1609.685854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2439 -5.5584 -0.2156 7.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1629 -189.0548 -192.6633 -3.2674 -16.0659 24.1207

Report data Creative Commons License
This HTML file Creative Commons License