GENERAL INFO

Title: 000274684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.873110910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2920 -1.7923 -2.0406 7.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7288 -97.7258 -103.8908 11.4806 10.2980 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -836.873119737 Eh
Zero-point correction 0.240559 Eh
Thermal correction to Energy 0.257628 Eh
Thermal correction to Enthalpy 0.258573 Eh
Thermal correction to Gibbs Free Energy 0.193936 Eh
Sum of electronic and zero-point Energies -836.632561 Eh
Sum of electronic and thermal Energies -836.615491 Eh
Sum of electronic and thermal Enthalpies -836.614547 Eh
Sum of electronic and thermal Free Energies -836.679184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4262 -2.3172 0.1777 7.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3275 -102.6650 -101.0338 14.5775 -3.3138 -2.7685

Report data Creative Commons License
This HTML file Creative Commons License