GENERAL INFO

Title: 000242851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.742168694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0162 -1.9370 1.7175 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7982 -97.4063 -96.3497 8.0925 3.1117 -3.9419

JOB |

Energies

Energy Value Units
SCF Done: -724.742168700 Eh
Zero-point correction 0.240759 Eh
Thermal correction to Energy 0.255544 Eh
Thermal correction to Enthalpy 0.256488 Eh
Thermal correction to Gibbs Free Energy 0.198921 Eh
Sum of electronic and zero-point Energies -724.501410 Eh
Sum of electronic and thermal Energies -724.486625 Eh
Sum of electronic and thermal Enthalpies -724.485681 Eh
Sum of electronic and thermal Free Energies -724.543248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0293 1.9681 -1.6661 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7449 -96.9999 -96.7174 -7.9476 -3.5564 -3.6912

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