GENERAL INFO

Title: 000296185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.312327138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5341 1.7391 -1.3773 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1887 -130.4107 -105.9364 -3.0781 -5.2293 14.3096

JOB |

Energies

Energy Value Units
SCF Done: -952.312331081 Eh
Zero-point correction 0.282254 Eh
Thermal correction to Energy 0.302001 Eh
Thermal correction to Enthalpy 0.302945 Eh
Thermal correction to Gibbs Free Energy 0.232294 Eh
Sum of electronic and zero-point Energies -952.030077 Eh
Sum of electronic and thermal Energies -952.010330 Eh
Sum of electronic and thermal Enthalpies -952.009386 Eh
Sum of electronic and thermal Free Energies -952.080038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6136 1.4973 1.5577 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8461 -127.6327 -107.9743 4.4299 -3.6511 -16.5868

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