GENERAL INFO

Title: 000036200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23983
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: -875.049692960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3564 -1.6065 3.3109 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4061 -94.3853 -107.1466 -5.8582 -13.8469 -3.6306

JOB |

Energies

Energy Value Units
SCF Done: -875.049706662 Eh
Zero-point correction 0.247560 Eh
Thermal correction to Energy 0.266096 Eh
Thermal correction to Enthalpy 0.267041 Eh
Thermal correction to Gibbs Free Energy 0.195936 Eh
Sum of electronic and zero-point Energies -874.802147 Eh
Sum of electronic and thermal Energies -874.783610 Eh
Sum of electronic and thermal Enthalpies -874.782666 Eh
Sum of electronic and thermal Free Energies -874.853771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3735 2.4663 2.7038 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1988 -116.5499 -102.3215 -14.1208 -4.4266 -8.9345

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