GENERAL INFO

Title: 000124560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90720
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: -874.935497778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0985 2.4907 1.2739 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4772 -100.4587 -100.1414 -0.6191 4.3343 -3.5881

JOB |

Energies

Energy Value Units
SCF Done: -874.935494591 Eh
Zero-point correction 0.247890 Eh
Thermal correction to Energy 0.265245 Eh
Thermal correction to Enthalpy 0.266189 Eh
Thermal correction to Gibbs Free Energy 0.201800 Eh
Sum of electronic and zero-point Energies -874.687605 Eh
Sum of electronic and thermal Energies -874.670250 Eh
Sum of electronic and thermal Enthalpies -874.669305 Eh
Sum of electronic and thermal Free Energies -874.733695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1143 2.3758 1.4436 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5287 -99.7808 -100.4241 -0.3244 3.4170 -3.5858

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