GENERAL INFO

Title: 000127972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 7 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: -1683.42138154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 1.8126 -3.2537 4.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6661 -157.7056 -215.6567 -24.5922 50.0353 -7.4290

JOB |

Energies

Energy Value Units
SCF Done: -1683.42126745 Eh
Zero-point correction 0.414985 Eh
Thermal correction to Energy 0.448218 Eh
Thermal correction to Enthalpy 0.449162 Eh
Thermal correction to Gibbs Free Energy 0.342949 Eh
Sum of electronic and zero-point Energies -1683.006283 Eh
Sum of electronic and thermal Energies -1682.973050 Eh
Sum of electronic and thermal Enthalpies -1682.972106 Eh
Sum of electronic and thermal Free Energies -1683.078318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1955 1.3480 -3.2260 4.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7986 -164.5286 -217.6269 -24.6870 50.4142 -1.4305

Report data Creative Commons License
This HTML file Creative Commons License