GENERAL INFO

Title: 000102531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.785203415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 3.3000 0.8604 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8767 -106.0582 -99.4194 8.3970 3.4989 7.2459

JOB |

Energies

Energy Value Units
SCF Done: -835.785200770 Eh
Zero-point correction 0.220478 Eh
Thermal correction to Energy 0.236238 Eh
Thermal correction to Enthalpy 0.237182 Eh
Thermal correction to Gibbs Free Energy 0.177077 Eh
Sum of electronic and zero-point Energies -835.564723 Eh
Sum of electronic and thermal Energies -835.548963 Eh
Sum of electronic and thermal Enthalpies -835.548019 Eh
Sum of electronic and thermal Free Energies -835.608124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7200 -3.2974 0.7868 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8159 -106.0298 -99.7263 8.4364 -3.4320 -7.1411

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