GENERAL INFO

Title: 000093297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -873.746927636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2829 1.9487 -0.0200 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0477 -115.0017 -103.2614 11.5806 2.1266 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -873.746925125 Eh
Zero-point correction 0.225388 Eh
Thermal correction to Energy 0.241106 Eh
Thermal correction to Enthalpy 0.242050 Eh
Thermal correction to Gibbs Free Energy 0.181083 Eh
Sum of electronic and zero-point Energies -873.521537 Eh
Sum of electronic and thermal Energies -873.505819 Eh
Sum of electronic and thermal Enthalpies -873.504875 Eh
Sum of electronic and thermal Free Energies -873.565842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2750 1.9620 0.0157 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8591 -114.9943 -103.2872 -11.8024 2.0530 -0.0775

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