GENERAL INFO

Title: 000251486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O4
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: -917.876208205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5903 1.8628 0.6635 5.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3733 -124.8221 -111.7410 16.3369 3.4214 -2.9192

JOB |

Energies

Energy Value Units
SCF Done: -917.876115540 Eh
Zero-point correction 0.342812 Eh
Thermal correction to Energy 0.364164 Eh
Thermal correction to Enthalpy 0.365108 Eh
Thermal correction to Gibbs Free Energy 0.290108 Eh
Sum of electronic and zero-point Energies -917.533304 Eh
Sum of electronic and thermal Energies -917.511951 Eh
Sum of electronic and thermal Enthalpies -917.511007 Eh
Sum of electronic and thermal Free Energies -917.586007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6816 1.6618 0.3495 5.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2158 -123.8198 -111.2382 17.7321 2.1886 -1.1655

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