GENERAL INFO

Title: 000214422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O
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: -1092.51006087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1266 -2.6129 0.2700 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3170 -149.2867 -154.7085 3.7593 0.6691 -6.3241

JOB |

Energies

Energy Value Units
SCF Done: -1092.51007377 Eh
Zero-point correction 0.442518 Eh
Thermal correction to Energy 0.467258 Eh
Thermal correction to Enthalpy 0.468202 Eh
Thermal correction to Gibbs Free Energy 0.384614 Eh
Sum of electronic and zero-point Energies -1092.067556 Eh
Sum of electronic and thermal Energies -1092.042816 Eh
Sum of electronic and thermal Enthalpies -1092.041872 Eh
Sum of electronic and thermal Free Energies -1092.125460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2512 2.6109 -0.1915 2.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1443 -147.4891 -156.7414 2.0068 -0.6835 4.9589

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