GENERAL INFO

Title: 000066148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -897.475054238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0467 -2.3074 0.6034 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0460 -116.5283 -122.5956 13.9037 -0.6991 -0.3350

JOB |

Energies

Energy Value Units
SCF Done: -897.475054188 Eh
Zero-point correction 0.325761 Eh
Thermal correction to Energy 0.345247 Eh
Thermal correction to Enthalpy 0.346191 Eh
Thermal correction to Gibbs Free Energy 0.275717 Eh
Sum of electronic and zero-point Energies -897.149294 Eh
Sum of electronic and thermal Energies -897.129807 Eh
Sum of electronic and thermal Enthalpies -897.128863 Eh
Sum of electronic and thermal Free Energies -897.199337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2449 -2.0031 -0.6571 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7575 -113.2613 -122.3348 -13.2919 1.2286 -2.0698

Report data Creative Commons License
This HTML file Creative Commons License