GENERAL INFO

Title: 000113293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87671
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: -919.734420296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 2.6559 -0.5288 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0188 -124.4865 -117.0552 -2.5749 -6.8280 3.6578

JOB |

Energies

Energy Value Units
SCF Done: -919.734529709 Eh
Zero-point correction 0.356684 Eh
Thermal correction to Energy 0.378299 Eh
Thermal correction to Enthalpy 0.379244 Eh
Thermal correction to Gibbs Free Energy 0.305330 Eh
Sum of electronic and zero-point Energies -919.377846 Eh
Sum of electronic and thermal Energies -919.356230 Eh
Sum of electronic and thermal Enthalpies -919.355286 Eh
Sum of electronic and thermal Free Energies -919.429199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0502 -1.4460 -2.1538 4.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8322 -116.9217 -123.9529 -8.2901 3.4001 -4.6195

Report data Creative Commons License
This HTML file Creative Commons License