GENERAL INFO

Title: 000160463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1
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: -572.238586083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3426 0.5991 -0.4357 0.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2487 -55.1673 -80.4939 -0.3422 2.5468 1.2819

JOB |

Energies

Energy Value Units
SCF Done: -572.238636140 Eh
Zero-point correction 0.203212 Eh
Thermal correction to Energy 0.215365 Eh
Thermal correction to Enthalpy 0.216309 Eh
Thermal correction to Gibbs Free Energy 0.164884 Eh
Sum of electronic and zero-point Energies -572.035425 Eh
Sum of electronic and thermal Energies -572.023271 Eh
Sum of electronic and thermal Enthalpies -572.022327 Eh
Sum of electronic and thermal Free Energies -572.073753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 -0.6075 0.4079 0.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2805 -55.4821 -80.2891 1.3441 -2.3811 2.6492

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