GENERAL INFO

Title: 000283945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.119741164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7162 -2.5980 1.8498 5.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0629 -115.9438 -103.5270 -2.2822 -6.1124 2.1756

JOB |

Energies

Energy Value Units
SCF Done: -914.119714746 Eh
Zero-point correction 0.271866 Eh
Thermal correction to Energy 0.291054 Eh
Thermal correction to Enthalpy 0.291998 Eh
Thermal correction to Gibbs Free Energy 0.223115 Eh
Sum of electronic and zero-point Energies -913.847849 Eh
Sum of electronic and thermal Energies -913.828661 Eh
Sum of electronic and thermal Enthalpies -913.827716 Eh
Sum of electronic and thermal Free Energies -913.896600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7101 1.4596 2.8457 5.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5836 -101.9914 -116.3841 -4.1211 2.6949 -3.5934

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