GENERAL INFO

Title: 000281496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175842
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: -880.705390964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8675 1.7789 -5.8795 7.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2363 -123.0429 -115.4034 -2.5426 0.8418 -0.8282

JOB |

Energies

Energy Value Units
SCF Done: -880.705258945 Eh
Zero-point correction 0.339782 Eh
Thermal correction to Energy 0.361365 Eh
Thermal correction to Enthalpy 0.362309 Eh
Thermal correction to Gibbs Free Energy 0.286794 Eh
Sum of electronic and zero-point Energies -880.365477 Eh
Sum of electronic and thermal Energies -880.343894 Eh
Sum of electronic and thermal Enthalpies -880.342950 Eh
Sum of electronic and thermal Free Energies -880.418465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4494 1.4987 5.4312 7.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9914 -121.7121 -116.3688 6.3747 2.5634 1.7868

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