GENERAL INFO

Title: 000177906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104958
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: -1243.96173952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8747 2.6625 1.7252 5.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0949 -172.2097 -169.1190 24.0017 1.4558 10.2273

JOB |

Energies

Energy Value Units
SCF Done: -1243.96166397 Eh
Zero-point correction 0.472316 Eh
Thermal correction to Energy 0.500311 Eh
Thermal correction to Enthalpy 0.501255 Eh
Thermal correction to Gibbs Free Energy 0.407776 Eh
Sum of electronic and zero-point Energies -1243.489348 Eh
Sum of electronic and thermal Energies -1243.461353 Eh
Sum of electronic and thermal Enthalpies -1243.460409 Eh
Sum of electronic and thermal Free Energies -1243.553888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7564 3.0590 -1.3570 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0402 -172.7390 -170.6591 -25.1061 -0.5635 -11.4204

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