GENERAL INFO

Title: 000011916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.900867149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 4.2834 0.0807 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6860 -73.4753 -59.4682 5.8789 0.0854 -0.3477

JOB |

Energies

Energy Value Units
SCF Done: -478.900865813 Eh
Zero-point correction 0.179348 Eh
Thermal correction to Energy 0.189402 Eh
Thermal correction to Enthalpy 0.190346 Eh
Thermal correction to Gibbs Free Energy 0.143759 Eh
Sum of electronic and zero-point Energies -478.721518 Eh
Sum of electronic and thermal Energies -478.711464 Eh
Sum of electronic and thermal Enthalpies -478.710520 Eh
Sum of electronic and thermal Free Energies -478.757107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 4.2773 0.2445 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4963 -74.1567 -59.5187 4.9536 0.2566 -0.9343

Report data Creative Commons License
This HTML file Creative Commons License