GENERAL INFO

Title: 000063415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43719
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: -1166.51961448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8928 -1.4863 -2.8545 4.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7386 -147.9136 -155.0492 -7.9429 -1.3473 -3.3745

JOB |

Energies

Energy Value Units
SCF Done: -1166.51964849 Eh
Zero-point correction 0.429144 Eh
Thermal correction to Energy 0.452816 Eh
Thermal correction to Enthalpy 0.453760 Eh
Thermal correction to Gibbs Free Energy 0.372974 Eh
Sum of electronic and zero-point Energies -1166.090505 Eh
Sum of electronic and thermal Energies -1166.066832 Eh
Sum of electronic and thermal Enthalpies -1166.065888 Eh
Sum of electronic and thermal Free Energies -1166.146674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2597 0.2956 -2.8304 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0071 -154.4858 -155.6374 -12.3387 0.1648 3.4400

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