GENERAL INFO

Title: 000106599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -874.876810088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5409 4.2267 3.4335 7.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4717 -108.7577 -110.8482 2.8490 2.1910 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -874.876788912 Eh
Zero-point correction 0.244834 Eh
Thermal correction to Energy 0.263548 Eh
Thermal correction to Enthalpy 0.264492 Eh
Thermal correction to Gibbs Free Energy 0.196028 Eh
Sum of electronic and zero-point Energies -874.631954 Eh
Sum of electronic and thermal Energies -874.613241 Eh
Sum of electronic and thermal Enthalpies -874.612297 Eh
Sum of electronic and thermal Free Energies -874.680761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8094 5.0721 0.9381 7.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3392 -106.2745 -111.5488 5.6860 -0.0529 -1.0709

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