GENERAL INFO

Title: 000125520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65946
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: -571.216549919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6982 -0.0075 -1.6766 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8189 -69.6330 -63.2332 -0.0503 -5.9450 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -571.216550019 Eh
Zero-point correction 0.196161 Eh
Thermal correction to Energy 0.206610 Eh
Thermal correction to Enthalpy 0.207554 Eh
Thermal correction to Gibbs Free Energy 0.159189 Eh
Sum of electronic and zero-point Energies -571.020389 Eh
Sum of electronic and thermal Energies -571.009940 Eh
Sum of electronic and thermal Enthalpies -571.008996 Eh
Sum of electronic and thermal Free Energies -571.057361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6986 -0.0063 1.6757 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2861 -69.6329 -63.2578 -0.0266 6.0715 -0.0214

Report data Creative Commons License
This HTML file Creative Commons License