GENERAL INFO

Title: 000138475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -724.637554393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5321 -0.3722 -0.2277 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0327 -83.8962 -96.4683 -12.2787 0.5105 -1.1824

JOB |

Energies

Energy Value Units
SCF Done: -724.637544329 Eh
Zero-point correction 0.238376 Eh
Thermal correction to Energy 0.253598 Eh
Thermal correction to Enthalpy 0.254543 Eh
Thermal correction to Gibbs Free Energy 0.193328 Eh
Sum of electronic and zero-point Energies -724.399168 Eh
Sum of electronic and thermal Energies -724.383946 Eh
Sum of electronic and thermal Enthalpies -724.383002 Eh
Sum of electronic and thermal Free Energies -724.444216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5432 -0.2573 -0.0156 5.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7035 -83.3861 -96.5602 -12.2552 -0.0164 0.0396

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