GENERAL INFO

Title: 000272012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.556425347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8393 2.5260 -2.8882 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8929 -117.5530 -108.9163 -14.9612 17.2620 5.7482

JOB |

Energies

Energy Value Units
SCF Done: -806.556525884 Eh
Zero-point correction 0.352558 Eh
Thermal correction to Energy 0.369438 Eh
Thermal correction to Enthalpy 0.370382 Eh
Thermal correction to Gibbs Free Energy 0.306887 Eh
Sum of electronic and zero-point Energies -806.203968 Eh
Sum of electronic and thermal Energies -806.187088 Eh
Sum of electronic and thermal Enthalpies -806.186144 Eh
Sum of electronic and thermal Free Energies -806.249639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 3.6702 1.2405 3.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4438 -116.4005 -112.5076 -21.2702 -6.8372 -7.9103

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