GENERAL INFO

Title: 000031887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19919
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: -919.764681559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3156 2.2829 -1.5000 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1447 -119.7767 -129.8956 2.9917 -4.1224 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -919.764635192 Eh
Zero-point correction 0.358378 Eh
Thermal correction to Energy 0.379443 Eh
Thermal correction to Enthalpy 0.380387 Eh
Thermal correction to Gibbs Free Energy 0.303623 Eh
Sum of electronic and zero-point Energies -919.406257 Eh
Sum of electronic and thermal Energies -919.385192 Eh
Sum of electronic and thermal Enthalpies -919.384248 Eh
Sum of electronic and thermal Free Energies -919.461012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3347 -2.3603 -1.3561 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0737 -119.6347 -130.1705 2.2489 3.3152 1.6759

Report data Creative Commons License
This HTML file Creative Commons License