GENERAL INFO

Title: 000264106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.926006831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9058 0.3521 -0.0483 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7982 -57.0320 -66.4864 6.3538 -0.2967 -0.3382

JOB |

Energies

Energy Value Units
SCF Done: -478.925990878 Eh
Zero-point correction 0.183359 Eh
Thermal correction to Energy 0.192354 Eh
Thermal correction to Enthalpy 0.193298 Eh
Thermal correction to Gibbs Free Energy 0.149374 Eh
Sum of electronic and zero-point Energies -478.742632 Eh
Sum of electronic and thermal Energies -478.733637 Eh
Sum of electronic and thermal Enthalpies -478.732693 Eh
Sum of electronic and thermal Free Energies -478.776616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9105 0.2607 -0.0467 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9851 -56.8252 -66.4865 5.8270 -0.2901 -0.3423

Report data Creative Commons License
This HTML file Creative Commons License