GENERAL INFO

Title: 000027999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 4
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: -819.720704928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9384 -0.7793 -2.2960 4.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8956 -83.3250 -101.7667 3.2688 3.7646 1.3880

JOB |

Energies

Energy Value Units
SCF Done: -819.720688952 Eh
Zero-point correction 0.230366 Eh
Thermal correction to Energy 0.247052 Eh
Thermal correction to Enthalpy 0.247996 Eh
Thermal correction to Gibbs Free Energy 0.185545 Eh
Sum of electronic and zero-point Energies -819.490323 Eh
Sum of electronic and thermal Energies -819.473637 Eh
Sum of electronic and thermal Enthalpies -819.472693 Eh
Sum of electronic and thermal Free Energies -819.535144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9923 -0.3746 2.3044 4.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8403 -84.0773 -101.5947 -3.6006 3.9098 -1.5855

Report data Creative Commons License
This HTML file Creative Commons License