GENERAL INFO

Title: 000247091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151209
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: -914.246217438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1694 -3.7877 0.8347 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4368 -100.2422 -118.3418 2.5729 -9.5223 0.2288

JOB |

Energies

Energy Value Units
SCF Done: -914.246164155 Eh
Zero-point correction 0.275325 Eh
Thermal correction to Energy 0.294525 Eh
Thermal correction to Enthalpy 0.295469 Eh
Thermal correction to Gibbs Free Energy 0.226980 Eh
Sum of electronic and zero-point Energies -913.970839 Eh
Sum of electronic and thermal Energies -913.951639 Eh
Sum of electronic and thermal Enthalpies -913.950695 Eh
Sum of electronic and thermal Free Energies -914.019184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4285 3.5023 1.0309 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0510 -100.1335 -118.4247 1.5464 9.3221 1.3323

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