GENERAL INFO

Title: 000004909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4087
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: -724.720883000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3204 0.0894 5.4495 5.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8096 -102.2008 -83.0096 -0.0666 -9.4623 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -724.720837482 Eh
Zero-point correction 0.241770 Eh
Thermal correction to Energy 0.256410 Eh
Thermal correction to Enthalpy 0.257354 Eh
Thermal correction to Gibbs Free Energy 0.199409 Eh
Sum of electronic and zero-point Energies -724.479068 Eh
Sum of electronic and thermal Energies -724.464427 Eh
Sum of electronic and thermal Enthalpies -724.463483 Eh
Sum of electronic and thermal Free Energies -724.521428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 0.1612 5.3840 5.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3446 -102.1846 -82.3104 0.2574 8.6362 0.6241

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