GENERAL INFO

Title: 000120973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1112.37636568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 0.4990 -0.2304 1.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7891 -146.9180 -150.3917 -2.4676 0.9518 6.1266

JOB |

Energies

Energy Value Units
SCF Done: -1112.37636544 Eh
Zero-point correction 0.432756 Eh
Thermal correction to Energy 0.456928 Eh
Thermal correction to Enthalpy 0.457872 Eh
Thermal correction to Gibbs Free Energy 0.376096 Eh
Sum of electronic and zero-point Energies -1111.943610 Eh
Sum of electronic and thermal Energies -1111.919438 Eh
Sum of electronic and thermal Enthalpies -1111.918494 Eh
Sum of electronic and thermal Free Energies -1112.000269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9490 -0.4777 -0.2792 1.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7750 -145.8873 -151.4545 -2.3764 -1.3401 -5.7476

Report data Creative Commons License
This HTML file Creative Commons License