GENERAL INFO

Title: 000105766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.389693135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1176 1.1602 -0.5165 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6219 -109.3033 -110.8700 4.6594 -5.0714 4.0040

JOB |

Energies

Energy Value Units
SCF Done: -753.389592752 Eh
Zero-point correction 0.358848 Eh
Thermal correction to Energy 0.378428 Eh
Thermal correction to Enthalpy 0.379373 Eh
Thermal correction to Gibbs Free Energy 0.308883 Eh
Sum of electronic and zero-point Energies -753.030745 Eh
Sum of electronic and thermal Energies -753.011164 Eh
Sum of electronic and thermal Enthalpies -753.010220 Eh
Sum of electronic and thermal Free Energies -753.080710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9382 -1.4550 0.4695 2.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9834 -107.2546 -112.9535 -2.0560 6.5307 2.8360

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