GENERAL INFO

Title: 000129621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.027327078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3638 1.1415 0.0052 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8041 -81.5357 -136.5592 2.3660 0.3341 4.5210

JOB |

Energies

Energy Value Units
SCF Done: -975.027366844 Eh
Zero-point correction 0.361287 Eh
Thermal correction to Energy 0.381578 Eh
Thermal correction to Enthalpy 0.382522 Eh
Thermal correction to Gibbs Free Energy 0.312927 Eh
Sum of electronic and zero-point Energies -974.666080 Eh
Sum of electronic and thermal Energies -974.645789 Eh
Sum of electronic and thermal Enthalpies -974.644844 Eh
Sum of electronic and thermal Free Energies -974.714440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9787 1.0407 -0.0103 3.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2024 -81.3200 -136.9292 0.5904 0.0746 0.1690

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