GENERAL INFO

Title: 000044611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28656
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: -836.983332440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -1.0643 -1.2368 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0572 -96.2219 -104.5704 -11.2533 8.3855 -0.3010

JOB |

Energies

Energy Value Units
SCF Done: -836.983306061 Eh
Zero-point correction 0.241365 Eh
Thermal correction to Energy 0.259243 Eh
Thermal correction to Enthalpy 0.260187 Eh
Thermal correction to Gibbs Free Energy 0.194264 Eh
Sum of electronic and zero-point Energies -836.741941 Eh
Sum of electronic and thermal Energies -836.724063 Eh
Sum of electronic and thermal Enthalpies -836.723119 Eh
Sum of electronic and thermal Free Energies -836.789042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7588 -0.8246 -1.4796 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9042 -94.8509 -104.3346 -14.5836 5.2346 1.5429

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