GENERAL INFO

Title: 000184266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.589625449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9344 1.7986 -2.7290 3.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9879 -80.3094 -79.5875 2.3457 6.2014 -4.3386

JOB |

Energies

Energy Value Units
SCF Done: -648.589645336 Eh
Zero-point correction 0.229480 Eh
Thermal correction to Energy 0.243469 Eh
Thermal correction to Enthalpy 0.244413 Eh
Thermal correction to Gibbs Free Energy 0.187421 Eh
Sum of electronic and zero-point Energies -648.360165 Eh
Sum of electronic and thermal Energies -648.346177 Eh
Sum of electronic and thermal Enthalpies -648.345232 Eh
Sum of electronic and thermal Free Energies -648.402224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 3.2723 0.6282 3.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6035 -74.8538 -85.6202 2.6959 4.6344 0.0705

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