GENERAL INFO

Title: 000070786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.064694196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6728 -0.0982 2.0399 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3567 -64.7515 -76.5320 0.3183 6.6639 1.4831

JOB |

Energies

Energy Value Units
SCF Done: -554.064722257 Eh
Zero-point correction 0.183546 Eh
Thermal correction to Energy 0.195608 Eh
Thermal correction to Enthalpy 0.196553 Eh
Thermal correction to Gibbs Free Energy 0.144643 Eh
Sum of electronic and zero-point Energies -553.881176 Eh
Sum of electronic and thermal Energies -553.869114 Eh
Sum of electronic and thermal Enthalpies -553.868170 Eh
Sum of electronic and thermal Free Energies -553.920079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6651 -0.3746 -2.0142 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9559 -64.4364 -76.6263 -2.1965 -6.1604 -0.5258

Report data Creative Commons License
This HTML file Creative Commons License