GENERAL INFO

Title: 000038110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25102
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: -874.867835372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2011 1.9487 0.6012 6.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3188 -106.0515 -102.7038 -12.0475 2.5400 -0.5422

JOB |

Energies

Energy Value Units
SCF Done: -874.867787369 Eh
Zero-point correction 0.248671 Eh
Thermal correction to Energy 0.264756 Eh
Thermal correction to Enthalpy 0.265700 Eh
Thermal correction to Gibbs Free Energy 0.203044 Eh
Sum of electronic and zero-point Energies -874.619116 Eh
Sum of electronic and thermal Energies -874.603032 Eh
Sum of electronic and thermal Enthalpies -874.602087 Eh
Sum of electronic and thermal Free Energies -874.664744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2849 -1.4670 0.9787 6.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2237 -104.7921 -104.6594 -11.1222 4.8285 2.6651

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