GENERAL INFO

Title: 000291631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181733
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: -913.092419283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 1.1131 0.4986 1.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1616 -110.8308 -116.6787 -2.4577 4.5042 -4.8601

JOB |

Energies

Energy Value Units
SCF Done: -913.092381690 Eh
Zero-point correction 0.255139 Eh
Thermal correction to Energy 0.272952 Eh
Thermal correction to Enthalpy 0.273897 Eh
Thermal correction to Gibbs Free Energy 0.205783 Eh
Sum of electronic and zero-point Energies -912.837243 Eh
Sum of electronic and thermal Energies -912.819429 Eh
Sum of electronic and thermal Enthalpies -912.818485 Eh
Sum of electronic and thermal Free Energies -912.886599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 -0.5947 1.0803 1.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0667 -117.5252 -110.0372 -4.0113 -3.0942 4.3808

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