GENERAL INFO

Title: 000071827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -800.842808447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7913 -1.1066 -0.2597 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6123 -95.1371 -109.3952 1.6446 0.3321 3.7153

JOB |

Energies

Energy Value Units
SCF Done: -800.842892811 Eh
Zero-point correction 0.252118 Eh
Thermal correction to Energy 0.268055 Eh
Thermal correction to Enthalpy 0.268999 Eh
Thermal correction to Gibbs Free Energy 0.208694 Eh
Sum of electronic and zero-point Energies -800.590774 Eh
Sum of electronic and thermal Energies -800.574838 Eh
Sum of electronic and thermal Enthalpies -800.573894 Eh
Sum of electronic and thermal Free Energies -800.634198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8126 1.1033 0.0120 2.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5643 -94.3494 -110.3061 -1.9188 -0.0002 0.0363

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