GENERAL INFO

Title: 000292096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.559114999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 2.2801 -3.0879 3.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5885 -104.3570 -104.8253 -1.1167 0.8707 0.1121

JOB |

Energies

Energy Value Units
SCF Done: -856.559136799 Eh
Zero-point correction 0.212439 Eh
Thermal correction to Energy 0.229120 Eh
Thermal correction to Enthalpy 0.230064 Eh
Thermal correction to Gibbs Free Energy 0.166146 Eh
Sum of electronic and zero-point Energies -856.346698 Eh
Sum of electronic and thermal Energies -856.330017 Eh
Sum of electronic and thermal Enthalpies -856.329072 Eh
Sum of electronic and thermal Free Energies -856.392991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8077 -3.7835 0.0563 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4199 -104.0239 -104.4187 0.2678 -0.3425 0.1053

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