GENERAL INFO

Title: 000216796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.399300613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4585 1.4844 0.0009 8.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6493 -82.6996 -100.4369 -18.1342 -0.0202 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -818.399296462 Eh
Zero-point correction 0.207273 Eh
Thermal correction to Energy 0.222174 Eh
Thermal correction to Enthalpy 0.223118 Eh
Thermal correction to Gibbs Free Energy 0.164303 Eh
Sum of electronic and zero-point Energies -818.192023 Eh
Sum of electronic and thermal Energies -818.177122 Eh
Sum of electronic and thermal Enthalpies -818.176178 Eh
Sum of electronic and thermal Free Energies -818.234993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4184 1.6972 0.0028 8.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9347 -83.4730 -100.4370 18.9117 0.0046 0.0045

Report data Creative Commons License
This HTML file Creative Commons License