GENERAL INFO

Title: 000055422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 3
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: -1244.01264888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 -4.7121 -1.3304 4.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1410 -159.8457 -173.7761 42.7794 8.5578 -0.8112

JOB |

Energies

Energy Value Units
SCF Done: -1244.01264359 Eh
Zero-point correction 0.474938 Eh
Thermal correction to Energy 0.502884 Eh
Thermal correction to Enthalpy 0.503828 Eh
Thermal correction to Gibbs Free Energy 0.411502 Eh
Sum of electronic and zero-point Energies -1243.537706 Eh
Sum of electronic and thermal Energies -1243.509760 Eh
Sum of electronic and thermal Enthalpies -1243.508815 Eh
Sum of electronic and thermal Free Energies -1243.601142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 -4.6411 -1.5561 4.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3182 -159.8681 -173.8067 42.4060 10.6393 -0.1267

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