GENERAL INFO

Title: 000053557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35263
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: -836.901209922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8294 -0.7434 1.1848 5.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3508 -105.7926 -97.0469 -7.2135 -15.5621 3.4702

JOB |

Energies

Energy Value Units
SCF Done: -836.901271759 Eh
Zero-point correction 0.241801 Eh
Thermal correction to Energy 0.258798 Eh
Thermal correction to Enthalpy 0.259743 Eh
Thermal correction to Gibbs Free Energy 0.194387 Eh
Sum of electronic and zero-point Energies -836.659471 Eh
Sum of electronic and thermal Energies -836.642473 Eh
Sum of electronic and thermal Enthalpies -836.641529 Eh
Sum of electronic and thermal Free Energies -836.706885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9923 -0.0487 0.1641 5.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0694 -103.9069 -95.4513 -11.4727 -8.8049 7.1428

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