GENERAL INFO

Title: 000220986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.716437745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2182 3.4738 2.0496 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7843 -116.8164 -99.4085 -3.5073 2.9443 -1.5153

JOB |

Energies

Energy Value Units
SCF Done: -800.716377775 Eh
Zero-point correction 0.251898 Eh
Thermal correction to Energy 0.267807 Eh
Thermal correction to Enthalpy 0.268751 Eh
Thermal correction to Gibbs Free Energy 0.205373 Eh
Sum of electronic and zero-point Energies -800.464480 Eh
Sum of electronic and thermal Energies -800.448571 Eh
Sum of electronic and thermal Enthalpies -800.447627 Eh
Sum of electronic and thermal Free Energies -800.511005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0352 -2.8645 -0.7084 5.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3527 -114.7801 -100.3873 6.2306 -3.7130 1.8439

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