GENERAL INFO

Title: 000182807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -938.915575715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2259 3.9867 1.1404 5.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8426 -135.2688 -141.9555 5.9767 -3.0959 -1.3991

JOB |

Energies

Energy Value Units
SCF Done: -938.915438327 Eh
Zero-point correction 0.386640 Eh
Thermal correction to Energy 0.406597 Eh
Thermal correction to Enthalpy 0.407541 Eh
Thermal correction to Gibbs Free Energy 0.337191 Eh
Sum of electronic and zero-point Energies -938.528798 Eh
Sum of electronic and thermal Energies -938.508841 Eh
Sum of electronic and thermal Enthalpies -938.507897 Eh
Sum of electronic and thermal Free Energies -938.578247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2704 -3.8748 1.3416 5.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8412 -135.5655 -142.3668 7.4768 1.3807 0.7268

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