GENERAL INFO

Title: 000041877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.36212345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9144 6.2275 -2.0182 7.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4950 -131.8477 -153.7952 -0.0905 -8.5777 15.2788

JOB |

Energies

Energy Value Units
SCF Done: -1238.36209637 Eh
Zero-point correction 0.375490 Eh
Thermal correction to Energy 0.399852 Eh
Thermal correction to Enthalpy 0.400796 Eh
Thermal correction to Gibbs Free Energy 0.318973 Eh
Sum of electronic and zero-point Energies -1237.986606 Eh
Sum of electronic and thermal Energies -1237.962244 Eh
Sum of electronic and thermal Enthalpies -1237.961300 Eh
Sum of electronic and thermal Free Energies -1238.043123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7895 -6.0564 -2.5409 7.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7466 -130.6300 -154.9029 -0.6706 8.6644 -13.9623

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