GENERAL INFO

Title: 000007479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4374
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: -478.885349643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5357 1.4351 0.1825 7.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2502 -57.8166 -68.9522 -7.6043 -0.6089 0.4284

JOB |

Energies

Energy Value Units
SCF Done: -478.885352646 Eh
Zero-point correction 0.179464 Eh
Thermal correction to Energy 0.190245 Eh
Thermal correction to Enthalpy 0.191189 Eh
Thermal correction to Gibbs Free Energy 0.143006 Eh
Sum of electronic and zero-point Energies -478.705888 Eh
Sum of electronic and thermal Energies -478.695107 Eh
Sum of electronic and thermal Enthalpies -478.694163 Eh
Sum of electronic and thermal Free Energies -478.742346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5338 1.4567 0.0041 7.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0760 -57.7983 -68.9609 7.7472 -0.0468 0.0082

Report data Creative Commons License
This HTML file Creative Commons License