GENERAL INFO

Title: 000088491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56449
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: -571.199791949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 1.3132 1.1089 2.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6346 -63.6242 -73.4584 5.7287 5.0406 -1.7437

JOB |

Energies

Energy Value Units
SCF Done: -571.199802267 Eh
Zero-point correction 0.192915 Eh
Thermal correction to Energy 0.206354 Eh
Thermal correction to Enthalpy 0.207298 Eh
Thermal correction to Gibbs Free Energy 0.153047 Eh
Sum of electronic and zero-point Energies -571.006887 Eh
Sum of electronic and thermal Energies -570.993448 Eh
Sum of electronic and thermal Enthalpies -570.992504 Eh
Sum of electronic and thermal Free Energies -571.046756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9838 1.3123 1.1977 2.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4676 -63.4044 -73.9456 5.9076 3.4683 -2.2903

Report data Creative Commons License
This HTML file Creative Commons License