GENERAL INFO

Title: 000060840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -937.725410964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -3.0060 2.4630 3.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9378 -125.3275 -123.5812 -5.9031 1.2454 -9.2432

JOB |

Energies

Energy Value Units
SCF Done: -937.725402165 Eh
Zero-point correction 0.361759 Eh
Thermal correction to Energy 0.382620 Eh
Thermal correction to Enthalpy 0.383564 Eh
Thermal correction to Gibbs Free Energy 0.308420 Eh
Sum of electronic and zero-point Energies -937.363644 Eh
Sum of electronic and thermal Energies -937.342782 Eh
Sum of electronic and thermal Enthalpies -937.341838 Eh
Sum of electronic and thermal Free Energies -937.416982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 -3.7850 -0.5393 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9622 -116.2256 -134.2368 -5.1022 -3.1512 0.0306

Report data Creative Commons License
This HTML file Creative Commons License