GENERAL INFO

Title: 000209849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.533769025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8677 -1.7397 -1.1275 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7740 -63.0981 -59.8923 -2.8109 -2.5944 3.5844

JOB |

Energies

Energy Value Units
SCF Done: -571.533714419 Eh
Zero-point correction 0.207512 Eh
Thermal correction to Energy 0.218712 Eh
Thermal correction to Enthalpy 0.219656 Eh
Thermal correction to Gibbs Free Energy 0.169479 Eh
Sum of electronic and zero-point Energies -571.326203 Eh
Sum of electronic and thermal Energies -571.315002 Eh
Sum of electronic and thermal Enthalpies -571.314058 Eh
Sum of electronic and thermal Free Energies -571.364235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5508 0.3209 2.0274 3.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1177 -63.4168 -59.6058 -1.0276 -3.8479 3.4382

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