GENERAL INFO

Title: 000157294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1166.52358116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 0.6788 -3.4216 4.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6838 -143.6582 -157.6113 23.5753 -6.8565 10.4020

JOB |

Energies

Energy Value Units
SCF Done: -1166.52358674 Eh
Zero-point correction 0.428955 Eh
Thermal correction to Energy 0.453094 Eh
Thermal correction to Enthalpy 0.454038 Eh
Thermal correction to Gibbs Free Energy 0.371566 Eh
Sum of electronic and zero-point Energies -1166.094631 Eh
Sum of electronic and thermal Energies -1166.070493 Eh
Sum of electronic and thermal Enthalpies -1166.069549 Eh
Sum of electronic and thermal Free Energies -1166.152021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9594 0.6724 3.4342 4.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0724 -143.9981 -157.8211 -23.7206 -7.0028 -10.2690

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