GENERAL INFO

Title: 000004762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4724
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: -557.377940620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9595 -0.0500 -1.3125 1.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5250 -84.5856 -71.6350 6.6201 1.3581 1.5146

JOB |

Energies

Energy Value Units
SCF Done: -557.377939578 Eh
Zero-point correction 0.237909 Eh
Thermal correction to Energy 0.249713 Eh
Thermal correction to Enthalpy 0.250657 Eh
Thermal correction to Gibbs Free Energy 0.199782 Eh
Sum of electronic and zero-point Energies -557.140030 Eh
Sum of electronic and thermal Energies -557.128227 Eh
Sum of electronic and thermal Enthalpies -557.127283 Eh
Sum of electronic and thermal Free Energies -557.178157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9609 0.9322 0.9238 1.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5081 -79.3915 -77.0558 -3.4586 5.4406 6.7049

Report data Creative Commons License
This HTML file Creative Commons License