GENERAL INFO

Title: 000246498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.257718430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7600 -0.6776 0.6086 2.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6612 -87.4165 -71.0198 13.5945 -1.8571 -4.6102

JOB |

Energies

Energy Value Units
SCF Done: -571.257758279 Eh
Zero-point correction 0.194310 Eh
Thermal correction to Energy 0.206684 Eh
Thermal correction to Enthalpy 0.207629 Eh
Thermal correction to Gibbs Free Energy 0.154429 Eh
Sum of electronic and zero-point Energies -571.063448 Eh
Sum of electronic and thermal Energies -571.051074 Eh
Sum of electronic and thermal Enthalpies -571.050130 Eh
Sum of electronic and thermal Free Energies -571.103329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7731 -0.5434 0.6780 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0535 -88.8392 -70.1743 12.7021 -3.4201 -2.3598

Report data Creative Commons License
This HTML file Creative Commons License