GENERAL INFO

Title: 000203000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.196793067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 4.3854 1.0056 4.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9295 -81.7834 -76.9746 2.4095 -7.3674 2.2750

JOB |

Energies

Energy Value Units
SCF Done: -556.196793977 Eh
Zero-point correction 0.214693 Eh
Thermal correction to Energy 0.226183 Eh
Thermal correction to Enthalpy 0.227128 Eh
Thermal correction to Gibbs Free Energy 0.175263 Eh
Sum of electronic and zero-point Energies -555.982101 Eh
Sum of electronic and thermal Energies -555.970611 Eh
Sum of electronic and thermal Enthalpies -555.969666 Eh
Sum of electronic and thermal Free Energies -556.021531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0839 4.3751 1.0292 4.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9571 -82.0859 -77.0933 1.9890 -7.4701 2.2960

Report data Creative Commons License
This HTML file Creative Commons License