GENERAL INFO

Title: 000270289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.983245844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8243 0.1775 0.0701 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5708 -118.5615 -107.7942 -0.2958 -1.6274 7.6789

JOB |

Energies

Energy Value Units
SCF Done: -875.983197286 Eh
Zero-point correction 0.257071 Eh
Thermal correction to Energy 0.273721 Eh
Thermal correction to Enthalpy 0.274665 Eh
Thermal correction to Gibbs Free Energy 0.210792 Eh
Sum of electronic and zero-point Energies -875.726126 Eh
Sum of electronic and thermal Energies -875.709477 Eh
Sum of electronic and thermal Enthalpies -875.708532 Eh
Sum of electronic and thermal Free Energies -875.772405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8245 -0.1785 -0.0512 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0977 -119.7724 -106.6164 0.1459 1.2084 6.6626

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