GENERAL INFO

Title: 000127922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.657773601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0441 1.3780 0.4270 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2029 -82.3186 -82.9337 -8.5984 3.5991 -0.3791

JOB |

Energies

Energy Value Units
SCF Done: -612.657761115 Eh
Zero-point correction 0.253328 Eh
Thermal correction to Energy 0.267040 Eh
Thermal correction to Enthalpy 0.267984 Eh
Thermal correction to Gibbs Free Energy 0.210887 Eh
Sum of electronic and zero-point Energies -612.404433 Eh
Sum of electronic and thermal Energies -612.390721 Eh
Sum of electronic and thermal Enthalpies -612.389777 Eh
Sum of electronic and thermal Free Energies -612.446874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0370 -1.3576 0.5433 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2179 -82.2315 -82.9539 -8.8700 -2.9075 0.3487

Report data Creative Commons License
This HTML file Creative Commons License