GENERAL INFO

Title: 000033182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22043
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: -937.744110130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1315 3.6564 -1.9475 4.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4926 -117.2386 -125.9509 -4.6864 -12.6946 -3.9261

JOB |

Energies

Energy Value Units
SCF Done: -937.744078141 Eh
Zero-point correction 0.361979 Eh
Thermal correction to Energy 0.383395 Eh
Thermal correction to Enthalpy 0.384339 Eh
Thermal correction to Gibbs Free Energy 0.308985 Eh
Sum of electronic and zero-point Energies -937.382099 Eh
Sum of electronic and thermal Energies -937.360683 Eh
Sum of electronic and thermal Enthalpies -937.359739 Eh
Sum of electronic and thermal Free Energies -937.435093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4740 3.6941 -1.3927 4.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3439 -116.9074 -129.8635 -3.9458 -9.3438 -3.6217

Report data Creative Commons License
This HTML file Creative Commons License