GENERAL INFO

Title: 000091656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1089.16466294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 1.3487 2.3808 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1815 -156.4945 -142.9057 0.4450 -9.2897 11.0788

JOB |

Energies

Energy Value Units
SCF Done: -1089.16466550 Eh
Zero-point correction 0.389958 Eh
Thermal correction to Energy 0.413214 Eh
Thermal correction to Enthalpy 0.414158 Eh
Thermal correction to Gibbs Free Energy 0.334778 Eh
Sum of electronic and zero-point Energies -1088.774708 Eh
Sum of electronic and thermal Energies -1088.751452 Eh
Sum of electronic and thermal Enthalpies -1088.750508 Eh
Sum of electronic and thermal Free Energies -1088.829888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9742 -1.0434 -2.4680 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2671 -158.5472 -141.0288 -1.0330 8.1861 9.8952

Report data Creative Commons License
This HTML file Creative Commons License