GENERAL INFO

Title: 000290268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O
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: -1052.11285961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9477 -2.0481 -0.1504 4.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1605 -142.2570 -150.7700 -1.5572 0.6243 -8.1424

JOB |

Energies

Energy Value Units
SCF Done: -1052.11281750 Eh
Zero-point correction 0.395485 Eh
Thermal correction to Energy 0.418553 Eh
Thermal correction to Enthalpy 0.419498 Eh
Thermal correction to Gibbs Free Energy 0.341406 Eh
Sum of electronic and zero-point Energies -1051.717332 Eh
Sum of electronic and thermal Energies -1051.694264 Eh
Sum of electronic and thermal Enthalpies -1051.693320 Eh
Sum of electronic and thermal Free Energies -1051.771411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9061 2.0963 0.3840 4.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6862 -140.4013 -152.3150 2.2557 -0.3422 -7.1037

Report data Creative Commons License
This HTML file Creative Commons License