GENERAL INFO

Title: 000214788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127775
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: -880.734180099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 0.2143 -3.4018 3.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9324 -114.0114 -120.5090 26.0864 -12.3217 -1.0822

JOB |

Energies

Energy Value Units
SCF Done: -880.734157162 Eh
Zero-point correction 0.343315 Eh
Thermal correction to Energy 0.363192 Eh
Thermal correction to Enthalpy 0.364136 Eh
Thermal correction to Gibbs Free Energy 0.293237 Eh
Sum of electronic and zero-point Energies -880.390842 Eh
Sum of electronic and thermal Energies -880.370965 Eh
Sum of electronic and thermal Enthalpies -880.370021 Eh
Sum of electronic and thermal Free Energies -880.440920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6319 -0.0977 3.3751 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5350 -123.4073 -116.0385 -18.1753 15.8576 0.0443

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