GENERAL INFO

Title: 000249469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4
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: -1261.49691307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3401 -0.8625 -0.1735 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0319 -161.0388 -164.2709 -6.1532 -1.9721 0.4187

JOB |

Energies

Energy Value Units
SCF Done: -1261.49682386 Eh
Zero-point correction 0.418612 Eh
Thermal correction to Energy 0.444236 Eh
Thermal correction to Enthalpy 0.445180 Eh
Thermal correction to Gibbs Free Energy 0.361109 Eh
Sum of electronic and zero-point Energies -1261.078212 Eh
Sum of electronic and thermal Energies -1261.052588 Eh
Sum of electronic and thermal Enthalpies -1261.051644 Eh
Sum of electronic and thermal Free Energies -1261.135715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3441 -0.6249 -0.5879 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7669 -162.0546 -162.9064 -3.7884 -4.4179 1.7996

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