GENERAL INFO

Title: 000132199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 2
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: -1165.34396344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7884 -1.3305 -1.8882 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4183 -159.0369 -147.5883 0.3738 2.1232 8.6814

JOB |

Energies

Energy Value Units
SCF Done: -1165.34388788 Eh
Zero-point correction 0.410041 Eh
Thermal correction to Energy 0.432067 Eh
Thermal correction to Enthalpy 0.433011 Eh
Thermal correction to Gibbs Free Energy 0.357093 Eh
Sum of electronic and zero-point Energies -1164.933847 Eh
Sum of electronic and thermal Energies -1164.911821 Eh
Sum of electronic and thermal Enthalpies -1164.910877 Eh
Sum of electronic and thermal Free Energies -1164.986794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 1.6940 -1.3547 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3082 -154.0901 -153.2141 1.8258 -2.5166 -10.0456

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