GENERAL INFO

Title: 000052943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
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: -798.688544444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 -0.0353 1.5058 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8236 -108.7495 -97.7076 0.5961 -12.0626 -0.6240

JOB |

Energies

Energy Value Units
SCF Done: -798.688541669 Eh
Zero-point correction 0.222892 Eh
Thermal correction to Energy 0.236671 Eh
Thermal correction to Enthalpy 0.237615 Eh
Thermal correction to Gibbs Free Energy 0.181555 Eh
Sum of electronic and zero-point Energies -798.465649 Eh
Sum of electronic and thermal Energies -798.451871 Eh
Sum of electronic and thermal Enthalpies -798.450926 Eh
Sum of electronic and thermal Free Energies -798.506986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 0.0609 -1.5159 1.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4921 -108.7848 -97.2100 0.2146 -12.5859 -0.0833

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