GENERAL INFO

Title: 000067297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.836512643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3047 1.2714 0.0185 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9443 -52.6004 -64.9588 3.9094 -0.0891 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -440.836512937 Eh
Zero-point correction 0.173417 Eh
Thermal correction to Energy 0.183932 Eh
Thermal correction to Enthalpy 0.184876 Eh
Thermal correction to Gibbs Free Energy 0.138225 Eh
Sum of electronic and zero-point Energies -440.663096 Eh
Sum of electronic and thermal Energies -440.652581 Eh
Sum of electronic and thermal Enthalpies -440.651637 Eh
Sum of electronic and thermal Free Energies -440.698288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3032 -1.2730 0.0185 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8444 -52.6232 -64.9588 3.8618 0.0894 -0.0064

Report data Creative Commons License
This HTML file Creative Commons License