GENERAL INFO

Title: 000061279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 3 O 4
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: -974.152077095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2358 -0.3233 1.8793 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2307 -133.1632 -121.4089 11.5219 -0.2845 3.4608

JOB |

Energies

Energy Value Units
SCF Done: -974.151999095 Eh
Zero-point correction 0.383474 Eh
Thermal correction to Energy 0.404128 Eh
Thermal correction to Enthalpy 0.405072 Eh
Thermal correction to Gibbs Free Energy 0.332996 Eh
Sum of electronic and zero-point Energies -973.768526 Eh
Sum of electronic and thermal Energies -973.747871 Eh
Sum of electronic and thermal Enthalpies -973.746927 Eh
Sum of electronic and thermal Free Energies -973.819003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1322 -0.8038 -1.8559 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8503 -136.2955 -120.6540 -11.3806 1.1866 -1.8134

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