GENERAL INFO

Title: 000239020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3
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: -823.547342935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7415 0.1267 0.0132 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8196 -111.6380 -122.6619 -29.6494 0.1932 0.0873

JOB |

Energies

Energy Value Units
SCF Done: -823.547334115 Eh
Zero-point correction 0.341261 Eh
Thermal correction to Energy 0.362234 Eh
Thermal correction to Enthalpy 0.363178 Eh
Thermal correction to Gibbs Free Energy 0.288786 Eh
Sum of electronic and zero-point Energies -823.206073 Eh
Sum of electronic and thermal Energies -823.185101 Eh
Sum of electronic and thermal Enthalpies -823.184156 Eh
Sum of electronic and thermal Free Energies -823.258548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 0.1167 0.0106 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1515 -112.4479 -122.6612 -30.5056 -0.0499 -0.0107

Report data Creative Commons License
This HTML file Creative Commons License