GENERAL INFO

Title: 000210593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.327005508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1921 -0.1018 -0.0780 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4052 -129.6739 -124.5596 -10.9838 -5.0401 -1.9904

JOB |

Energies

Energy Value Units
SCF Done: -952.326924594 Eh
Zero-point correction 0.282627 Eh
Thermal correction to Energy 0.301841 Eh
Thermal correction to Enthalpy 0.302785 Eh
Thermal correction to Gibbs Free Energy 0.231377 Eh
Sum of electronic and zero-point Energies -952.044297 Eh
Sum of electronic and thermal Energies -952.025084 Eh
Sum of electronic and thermal Enthalpies -952.024140 Eh
Sum of electronic and thermal Free Energies -952.095547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 0.0901 -0.0703 0.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4358 -127.8652 -124.2895 -12.9161 4.5018 1.2152

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