GENERAL INFO

Title: 000135298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -913.091633791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7450 -1.1702 -1.8756 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4368 -114.2374 -114.3365 -3.6725 5.9887 6.4234

JOB |

Energies

Energy Value Units
SCF Done: -913.091720228 Eh
Zero-point correction 0.257551 Eh
Thermal correction to Energy 0.273827 Eh
Thermal correction to Enthalpy 0.274771 Eh
Thermal correction to Gibbs Free Energy 0.212464 Eh
Sum of electronic and zero-point Energies -912.834169 Eh
Sum of electronic and thermal Energies -912.817893 Eh
Sum of electronic and thermal Enthalpies -912.816949 Eh
Sum of electronic and thermal Free Energies -912.879256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7479 0.8661 -2.0296 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1448 -116.0823 -112.7287 -4.3333 -5.3882 -6.2301

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