GENERAL INFO

Title: 000278991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O2
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: -1165.24801736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8028 0.6098 -2.2800 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9423 -138.9496 -157.0171 -2.3327 0.2531 3.2867

JOB |

Energies

Energy Value Units
SCF Done: -1165.24796902 Eh
Zero-point correction 0.403495 Eh
Thermal correction to Energy 0.427755 Eh
Thermal correction to Enthalpy 0.428699 Eh
Thermal correction to Gibbs Free Energy 0.346181 Eh
Sum of electronic and zero-point Energies -1164.844474 Eh
Sum of electronic and thermal Energies -1164.820214 Eh
Sum of electronic and thermal Enthalpies -1164.819270 Eh
Sum of electronic and thermal Free Energies -1164.901788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6770 1.8707 1.5852 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5031 -145.7843 -149.7230 2.7353 -0.4904 -9.7624

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