GENERAL INFO

Title: 000146742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 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: -940.093009590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7945 -1.2031 -2.4010 5.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6448 -125.9946 -134.4496 -2.0613 3.7518 3.4799

JOB |

Energies

Energy Value Units
SCF Done: -940.092944278 Eh
Zero-point correction 0.406413 Eh
Thermal correction to Energy 0.428270 Eh
Thermal correction to Enthalpy 0.429214 Eh
Thermal correction to Gibbs Free Energy 0.353398 Eh
Sum of electronic and zero-point Energies -939.686532 Eh
Sum of electronic and thermal Energies -939.664674 Eh
Sum of electronic and thermal Enthalpies -939.663730 Eh
Sum of electronic and thermal Free Energies -939.739546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6716 -2.0473 2.0465 5.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3955 -125.7624 -135.4890 3.3241 3.5790 -1.8310

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