GENERAL INFO

Title: 000205834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124529
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: -914.261894317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4290 2.9148 1.0559 7.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1103 -113.5071 -112.8012 9.3823 5.0607 -2.7778

JOB |

Energies

Energy Value Units
SCF Done: -914.261878342 Eh
Zero-point correction 0.276495 Eh
Thermal correction to Energy 0.294994 Eh
Thermal correction to Enthalpy 0.295938 Eh
Thermal correction to Gibbs Free Energy 0.229712 Eh
Sum of electronic and zero-point Energies -913.985383 Eh
Sum of electronic and thermal Energies -913.966884 Eh
Sum of electronic and thermal Enthalpies -913.965940 Eh
Sum of electronic and thermal Free Energies -914.032166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3320 3.2139 0.7192 7.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9760 -112.9913 -112.7613 9.7759 4.5436 -2.7906

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