GENERAL INFO

Title: 000237984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.656635084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7127 2.9836 0.1048 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4403 -112.0194 -112.2270 -3.2223 -0.1877 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -880.656679874 Eh
Zero-point correction 0.347108 Eh
Thermal correction to Energy 0.365189 Eh
Thermal correction to Enthalpy 0.366133 Eh
Thermal correction to Gibbs Free Energy 0.302535 Eh
Sum of electronic and zero-point Energies -880.309572 Eh
Sum of electronic and thermal Energies -880.291491 Eh
Sum of electronic and thermal Enthalpies -880.290547 Eh
Sum of electronic and thermal Free Energies -880.354145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7778 -2.9474 0.0131 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6555 -112.1267 -112.2170 -3.3053 0.0062 0.0174

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