GENERAL INFO

Title: 000148249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -836.840491589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6892 1.0594 0.2166 6.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2356 -90.4999 -103.1473 -1.6179 -3.7423 -1.9794

JOB |

Energies

Energy Value Units
SCF Done: -836.840430953 Eh
Zero-point correction 0.240479 Eh
Thermal correction to Energy 0.257331 Eh
Thermal correction to Enthalpy 0.258275 Eh
Thermal correction to Gibbs Free Energy 0.194098 Eh
Sum of electronic and zero-point Energies -836.599952 Eh
Sum of electronic and thermal Energies -836.583100 Eh
Sum of electronic and thermal Enthalpies -836.582156 Eh
Sum of electronic and thermal Free Energies -836.646333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7255 -0.8053 -0.1955 6.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0911 -91.6021 -102.1448 3.3162 3.0288 -3.8159

Report data Creative Commons License
This HTML file Creative Commons License