GENERAL INFO

Title: 000075099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -919.761530710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6366 3.2107 -0.1766 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9686 -123.8125 -125.6989 -10.0867 -0.4295 0.1138

JOB |

Energies

Energy Value Units
SCF Done: -919.761453289 Eh
Zero-point correction 0.352499 Eh
Thermal correction to Energy 0.375603 Eh
Thermal correction to Enthalpy 0.376547 Eh
Thermal correction to Gibbs Free Energy 0.298313 Eh
Sum of electronic and zero-point Energies -919.408955 Eh
Sum of electronic and thermal Energies -919.385850 Eh
Sum of electronic and thermal Enthalpies -919.384906 Eh
Sum of electronic and thermal Free Energies -919.463141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 3.2768 0.0054 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9916 -121.1757 -125.7054 3.5597 -1.2441 0.0926

Report data Creative Commons License
This HTML file Creative Commons License