GENERAL INFO

Title: 000261517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169129
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: -951.001656068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0906 -2.5273 2.8382 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1010 -133.8648 -117.3130 -5.3310 3.4488 2.7438

JOB |

Energies

Energy Value Units
SCF Done: -951.001648736 Eh
Zero-point correction 0.259195 Eh
Thermal correction to Energy 0.276851 Eh
Thermal correction to Enthalpy 0.277795 Eh
Thermal correction to Gibbs Free Energy 0.211899 Eh
Sum of electronic and zero-point Energies -950.742454 Eh
Sum of electronic and thermal Energies -950.724798 Eh
Sum of electronic and thermal Enthalpies -950.723854 Eh
Sum of electronic and thermal Free Energies -950.789750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 -2.5091 2.8534 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0770 -133.6385 -117.2399 -5.0897 2.6372 2.7203

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