GENERAL INFO

Title: 000131815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 5
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: -991.762112961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 -3.4334 1.1059 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2082 -111.5742 -115.3283 -5.5511 -0.5405 5.0066

JOB |

Energies

Energy Value Units
SCF Done: -991.762080048 Eh
Zero-point correction 0.324180 Eh
Thermal correction to Energy 0.344999 Eh
Thermal correction to Enthalpy 0.345943 Eh
Thermal correction to Gibbs Free Energy 0.272491 Eh
Sum of electronic and zero-point Energies -991.437901 Eh
Sum of electronic and thermal Energies -991.417081 Eh
Sum of electronic and thermal Enthalpies -991.416137 Eh
Sum of electronic and thermal Free Energies -991.489589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5485 3.3739 -1.5467 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4549 -110.5920 -115.9994 4.8761 0.8130 4.2723

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