GENERAL INFO

Title: 000051045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32611
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: -1166.47364224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7886 1.3729 1.5078 7.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2887 -139.4097 -153.6406 4.1921 7.5421 2.2867

JOB |

Energies

Energy Value Units
SCF Done: -1166.47366195 Eh
Zero-point correction 0.424310 Eh
Thermal correction to Energy 0.450231 Eh
Thermal correction to Enthalpy 0.451175 Eh
Thermal correction to Gibbs Free Energy 0.365397 Eh
Sum of electronic and zero-point Energies -1166.049352 Eh
Sum of electronic and thermal Energies -1166.023431 Eh
Sum of electronic and thermal Enthalpies -1166.022487 Eh
Sum of electronic and thermal Free Energies -1166.108265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5272 5.0770 -1.9903 7.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3421 -152.4182 -152.5007 23.5921 2.6515 -4.9297

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