GENERAL INFO

Title: 000196614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 O 2
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: -1198.55051357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4709 5.3359 0.7851 5.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9409 -142.5256 -160.8770 4.6529 4.8999 -5.9232

JOB |

Energies

Energy Value Units
SCF Done: -1198.55043428 Eh
Zero-point correction 0.403107 Eh
Thermal correction to Energy 0.427036 Eh
Thermal correction to Enthalpy 0.427980 Eh
Thermal correction to Gibbs Free Energy 0.348591 Eh
Sum of electronic and zero-point Energies -1198.147327 Eh
Sum of electronic and thermal Energies -1198.123398 Eh
Sum of electronic and thermal Enthalpies -1198.122454 Eh
Sum of electronic and thermal Free Energies -1198.201843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4942 5.2615 -1.1582 5.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4889 -141.8398 -161.5977 -4.8470 5.3259 4.2715

Report data Creative Commons License
This HTML file Creative Commons License