GENERAL INFO

Title: 000198072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120542
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: -571.288506996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6524 7.0331 1.9029 8.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4606 -80.3820 -72.7432 -11.0257 -2.7565 -3.5272

JOB |

Energies

Energy Value Units
SCF Done: -571.288517668 Eh
Zero-point correction 0.192722 Eh
Thermal correction to Energy 0.205394 Eh
Thermal correction to Enthalpy 0.206338 Eh
Thermal correction to Gibbs Free Energy 0.154309 Eh
Sum of electronic and zero-point Energies -571.095795 Eh
Sum of electronic and thermal Energies -571.083124 Eh
Sum of electronic and thermal Enthalpies -571.082180 Eh
Sum of electronic and thermal Free Energies -571.134209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5684 7.3276 0.0127 8.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4971 -82.4848 -71.5147 11.5885 -0.0205 0.0119

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