GENERAL INFO

Title: 000226577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.145394815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0248 -0.0991 0.8134 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6285 -120.2358 -111.7406 -15.2116 0.6743 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -877.145408492 Eh
Zero-point correction 0.276837 Eh
Thermal correction to Energy 0.294228 Eh
Thermal correction to Enthalpy 0.295172 Eh
Thermal correction to Gibbs Free Energy 0.230571 Eh
Sum of electronic and zero-point Energies -876.868571 Eh
Sum of electronic and thermal Energies -876.851181 Eh
Sum of electronic and thermal Enthalpies -876.850237 Eh
Sum of electronic and thermal Free Energies -876.914837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0310 -0.0411 0.7796 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7287 -120.7649 -111.5047 -14.5430 0.5901 0.3176

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