GENERAL INFO

Title: 000207442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123560
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: -874.949174451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3832 3.9319 0.2662 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9369 -100.5786 -104.5864 -9.2416 3.3915 -2.6983

JOB |

Energies

Energy Value Units
SCF Done: -874.949173720 Eh
Zero-point correction 0.248775 Eh
Thermal correction to Energy 0.265700 Eh
Thermal correction to Enthalpy 0.266644 Eh
Thermal correction to Gibbs Free Energy 0.200544 Eh
Sum of electronic and zero-point Energies -874.700399 Eh
Sum of electronic and thermal Energies -874.683474 Eh
Sum of electronic and thermal Enthalpies -874.682529 Eh
Sum of electronic and thermal Free Energies -874.748630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4533 3.7795 0.8762 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5217 -99.6252 -105.1446 -9.7413 2.1797 -1.9863

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