GENERAL INFO

Title: 000055869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1
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: -752.175184882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 0.3332 0.5403 0.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7249 -111.3861 -110.4649 3.7576 -2.1029 6.5056

JOB |

Energies

Energy Value Units
SCF Done: -752.175165846 Eh
Zero-point correction 0.337683 Eh
Thermal correction to Energy 0.355892 Eh
Thermal correction to Enthalpy 0.356836 Eh
Thermal correction to Gibbs Free Energy 0.289459 Eh
Sum of electronic and zero-point Energies -751.837482 Eh
Sum of electronic and thermal Energies -751.819274 Eh
Sum of electronic and thermal Enthalpies -751.818329 Eh
Sum of electronic and thermal Free Energies -751.885707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 -0.3280 0.5407 0.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2058 -111.9950 -110.4173 3.5337 1.6648 -6.5985

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