GENERAL INFO

Title: 000121931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -571.280425437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9964 -7.8874 0.6185 8.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5605 -75.4121 -71.1357 7.1797 -4.8854 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -571.280395495 Eh
Zero-point correction 0.194128 Eh
Thermal correction to Energy 0.206196 Eh
Thermal correction to Enthalpy 0.207140 Eh
Thermal correction to Gibbs Free Energy 0.155506 Eh
Sum of electronic and zero-point Energies -571.086268 Eh
Sum of electronic and thermal Energies -571.074199 Eh
Sum of electronic and thermal Enthalpies -571.073255 Eh
Sum of electronic and thermal Free Energies -571.124890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7671 7.5665 -0.3538 8.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5084 -74.6101 -71.5962 -6.3969 4.5145 -0.5957

Report data Creative Commons License
This HTML file Creative Commons License