GENERAL INFO

Title: 000273042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170828
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: -1261.54157837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 -2.9706 -0.5421 3.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9810 -152.4058 -144.5646 -0.1562 0.1404 -23.6168

JOB |

Energies

Energy Value Units
SCF Done: -1261.54166876 Eh
Zero-point correction 0.415379 Eh
Thermal correction to Energy 0.441535 Eh
Thermal correction to Enthalpy 0.442479 Eh
Thermal correction to Gibbs Free Energy 0.356799 Eh
Sum of electronic and zero-point Energies -1261.126290 Eh
Sum of electronic and thermal Energies -1261.100134 Eh
Sum of electronic and thermal Enthalpies -1261.099189 Eh
Sum of electronic and thermal Free Energies -1261.184870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5946 0.0063 -1.5442 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7695 -175.9805 -162.0192 0.0473 -21.5416 -0.0216

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