GENERAL INFO

Title: 000297840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O6
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: -1467.15513864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6625 -0.8328 -0.2824 1.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0746 -160.1875 -174.0284 -6.6265 -0.0388 16.9502

JOB |

Energies

Energy Value Units
SCF Done: -1467.15515753 Eh
Zero-point correction 0.442963 Eh
Thermal correction to Energy 0.473647 Eh
Thermal correction to Enthalpy 0.474591 Eh
Thermal correction to Gibbs Free Energy 0.373812 Eh
Sum of electronic and zero-point Energies -1466.712194 Eh
Sum of electronic and thermal Energies -1466.681511 Eh
Sum of electronic and thermal Enthalpies -1466.680566 Eh
Sum of electronic and thermal Free Energies -1466.781345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 0.7931 0.2503 1.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1843 -148.1187 -185.7353 -1.9711 -3.7193 -0.3937

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