GENERAL INFO

Title: 000284071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.022643231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7795 -3.0619 1.4758 5.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2220 -101.9980 -115.6987 18.4070 -11.8998 8.4047

JOB |

Energies

Energy Value Units
SCF Done: -951.022636346 Eh
Zero-point correction 0.259468 Eh
Thermal correction to Energy 0.277921 Eh
Thermal correction to Enthalpy 0.278865 Eh
Thermal correction to Gibbs Free Energy 0.209305 Eh
Sum of electronic and zero-point Energies -950.763168 Eh
Sum of electronic and thermal Energies -950.744715 Eh
Sum of electronic and thermal Enthalpies -950.743771 Eh
Sum of electronic and thermal Free Energies -950.813331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8116 -5.4685 1.1012 5.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7574 -134.9466 -113.7420 19.5809 -3.1548 11.7341

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