GENERAL INFO

Title: 000109075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1651.52858079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1294 -1.5854 -3.0362 11.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0492 -186.6169 -195.8163 4.8114 13.1612 -14.8616

JOB |

Energies

Energy Value Units
SCF Done: -1651.52857088 Eh
Zero-point correction 0.452746 Eh
Thermal correction to Energy 0.486272 Eh
Thermal correction to Enthalpy 0.487216 Eh
Thermal correction to Gibbs Free Energy 0.381985 Eh
Sum of electronic and zero-point Energies -1651.075825 Eh
Sum of electronic and thermal Energies -1651.042299 Eh
Sum of electronic and thermal Enthalpies -1651.041355 Eh
Sum of electronic and thermal Free Energies -1651.146586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1827 0.3169 -3.2333 11.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0064 -179.3428 -203.5129 3.1636 -13.8781 10.3394

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