GENERAL INFO

Title: 000039686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26103
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: -912.939997615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7434 7.4426 -2.3594 9.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5716 -112.4418 -112.1854 -11.3128 0.3407 5.7414

JOB |

Energies

Energy Value Units
SCF Done: -912.940006092 Eh
Zero-point correction 0.252812 Eh
Thermal correction to Energy 0.270424 Eh
Thermal correction to Enthalpy 0.271368 Eh
Thermal correction to Gibbs Free Energy 0.207442 Eh
Sum of electronic and zero-point Energies -912.687194 Eh
Sum of electronic and thermal Energies -912.669582 Eh
Sum of electronic and thermal Enthalpies -912.668638 Eh
Sum of electronic and thermal Free Energies -912.732564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7676 -8.9009 -0.7246 9.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3389 -121.4273 -111.3560 9.6676 2.8718 0.5249

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