GENERAL INFO

Title: 000043523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -784.252080375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3018 -2.1269 -1.1948 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1763 -111.8250 -119.4218 15.9105 -9.9996 7.6399

JOB |

Energies

Energy Value Units
SCF Done: -784.252103294 Eh
Zero-point correction 0.314256 Eh
Thermal correction to Energy 0.332755 Eh
Thermal correction to Enthalpy 0.333699 Eh
Thermal correction to Gibbs Free Energy 0.265297 Eh
Sum of electronic and zero-point Energies -783.937847 Eh
Sum of electronic and thermal Energies -783.919349 Eh
Sum of electronic and thermal Enthalpies -783.918405 Eh
Sum of electronic and thermal Free Energies -783.986807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 2.1453 -1.1988 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9565 -116.0878 -120.1982 17.2480 8.8113 -9.6215

Report data Creative Commons License
This HTML file Creative Commons License