GENERAL INFO

Title: 000192601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -557.389208855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 -3.0553 0.2141 3.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8323 -74.7592 -78.9990 -1.6839 4.7527 -3.3220

JOB |

Energies

Energy Value Units
SCF Done: -557.389166508 Eh
Zero-point correction 0.236648 Eh
Thermal correction to Energy 0.248616 Eh
Thermal correction to Enthalpy 0.249560 Eh
Thermal correction to Gibbs Free Energy 0.197653 Eh
Sum of electronic and zero-point Energies -557.152519 Eh
Sum of electronic and thermal Energies -557.140551 Eh
Sum of electronic and thermal Enthalpies -557.139607 Eh
Sum of electronic and thermal Free Energies -557.191513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 -3.0580 0.2531 3.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9800 -74.5634 -79.6815 2.6545 4.6814 2.6759

Report data Creative Commons License
This HTML file Creative Commons License