GENERAL INFO

Title: 000056088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1168.89355888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1862 0.5615 0.7210 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2546 -157.4740 -160.4579 -15.1472 -7.1060 -2.7586

JOB |

Energies

Energy Value Units
SCF Done: -1168.89355834 Eh
Zero-point correction 0.473196 Eh
Thermal correction to Energy 0.498718 Eh
Thermal correction to Enthalpy 0.499663 Eh
Thermal correction to Gibbs Free Energy 0.413684 Eh
Sum of electronic and zero-point Energies -1168.420362 Eh
Sum of electronic and thermal Energies -1168.394840 Eh
Sum of electronic and thermal Enthalpies -1168.393896 Eh
Sum of electronic and thermal Free Energies -1168.479874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1948 0.5796 0.6794 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1928 -157.3607 -160.6473 -15.2178 -6.8828 -2.9982

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