GENERAL INFO

Title: 000184943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 1
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: -844.598647854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 -3.5450 2.5615 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0822 -135.2970 -117.0481 -8.5505 1.7456 -2.1679

JOB |

Energies

Energy Value Units
SCF Done: -844.598662185 Eh
Zero-point correction 0.350918 Eh
Thermal correction to Energy 0.371361 Eh
Thermal correction to Enthalpy 0.372305 Eh
Thermal correction to Gibbs Free Energy 0.299503 Eh
Sum of electronic and zero-point Energies -844.247744 Eh
Sum of electronic and thermal Energies -844.227302 Eh
Sum of electronic and thermal Enthalpies -844.226357 Eh
Sum of electronic and thermal Free Energies -844.299160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 -3.3675 -2.8034 4.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9602 -135.8799 -117.1844 8.3359 1.9418 0.3772

Report data Creative Commons License
This HTML file Creative Commons License