GENERAL INFO

Title: 000040406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1129.67210955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3311 0.0804 -0.4168 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2836 -156.4734 -149.1504 4.0171 15.8468 1.0759

JOB |

Energies

Energy Value Units
SCF Done: -1129.67201688 Eh
Zero-point correction 0.442578 Eh
Thermal correction to Energy 0.467673 Eh
Thermal correction to Enthalpy 0.468617 Eh
Thermal correction to Gibbs Free Energy 0.384154 Eh
Sum of electronic and zero-point Energies -1129.229439 Eh
Sum of electronic and thermal Energies -1129.204344 Eh
Sum of electronic and thermal Enthalpies -1129.203400 Eh
Sum of electronic and thermal Free Energies -1129.287862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1465 0.7102 -1.1131 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2602 -157.9610 -153.6492 3.7672 -12.5110 1.3916

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