GENERAL INFO

Title: 000217311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -912.985083676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -1.2707 1.9961 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3995 -108.2184 -124.6458 -15.9984 1.9474 -5.5585

JOB |

Energies

Energy Value Units
SCF Done: -912.985109786 Eh
Zero-point correction 0.254882 Eh
Thermal correction to Energy 0.271888 Eh
Thermal correction to Enthalpy 0.272833 Eh
Thermal correction to Gibbs Free Energy 0.210108 Eh
Sum of electronic and zero-point Energies -912.730228 Eh
Sum of electronic and thermal Energies -912.713221 Eh
Sum of electronic and thermal Enthalpies -912.712277 Eh
Sum of electronic and thermal Free Energies -912.775002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6883 -1.0087 -2.2747 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8428 -112.7228 -123.0334 15.3118 5.0031 7.7287

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