GENERAL INFO

Title: 000234356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154180
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: -876.002917353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5496 -2.8133 -0.6655 6.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7778 -84.4847 -116.1658 15.5836 0.8316 -7.1117

JOB |

Energies

Energy Value Units
SCF Done: -876.002919504 Eh
Zero-point correction 0.255063 Eh
Thermal correction to Energy 0.273438 Eh
Thermal correction to Enthalpy 0.274382 Eh
Thermal correction to Gibbs Free Energy 0.206170 Eh
Sum of electronic and zero-point Energies -875.747856 Eh
Sum of electronic and thermal Energies -875.729482 Eh
Sum of electronic and thermal Enthalpies -875.728538 Eh
Sum of electronic and thermal Free Energies -875.796749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0929 -4.6896 -0.6390 6.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1659 -98.1274 -115.8232 18.5391 -2.6823 -7.2442

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