GENERAL INFO

Title: 000149295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 5
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: -951.322927873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6029 -2.6583 3.3875 6.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8254 -106.0820 -112.2864 8.5301 15.2837 -6.0309

JOB |

Energies

Energy Value Units
SCF Done: -951.322890346 Eh
Zero-point correction 0.274394 Eh
Thermal correction to Energy 0.293322 Eh
Thermal correction to Enthalpy 0.294267 Eh
Thermal correction to Gibbs Free Energy 0.226754 Eh
Sum of electronic and zero-point Energies -951.048496 Eh
Sum of electronic and thermal Energies -951.029568 Eh
Sum of electronic and thermal Enthalpies -951.028624 Eh
Sum of electronic and thermal Free Energies -951.096136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8365 3.3838 3.6829 6.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2373 -112.9197 -111.6531 12.5740 -11.8818 8.1884

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