GENERAL INFO

Title: 000104515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.392367969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2687 -0.0003 1.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0492 -104.6538 -126.2406 0.0017 0.6127 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -843.392368738 Eh
Zero-point correction 0.331132 Eh
Thermal correction to Energy 0.350665 Eh
Thermal correction to Enthalpy 0.351609 Eh
Thermal correction to Gibbs Free Energy 0.282268 Eh
Sum of electronic and zero-point Energies -843.061236 Eh
Sum of electronic and thermal Energies -843.041704 Eh
Sum of electronic and thermal Enthalpies -843.040760 Eh
Sum of electronic and thermal Free Energies -843.110101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2687 -0.0002 1.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0420 -104.8313 -126.2479 -0.0001 0.0623 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License