GENERAL INFO

Title: 000104288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -711.776808326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3920 0.3581 0.5727 6.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9979 -96.1930 -110.4801 -2.4897 -2.7741 -3.9251

JOB |

Energies

Energy Value Units
SCF Done: -711.776807100 Eh
Zero-point correction 0.287740 Eh
Thermal correction to Energy 0.304601 Eh
Thermal correction to Enthalpy 0.305545 Eh
Thermal correction to Gibbs Free Energy 0.240777 Eh
Sum of electronic and zero-point Energies -711.489067 Eh
Sum of electronic and thermal Energies -711.472206 Eh
Sum of electronic and thermal Enthalpies -711.471262 Eh
Sum of electronic and thermal Free Energies -711.536030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3856 0.4111 0.6087 6.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7181 -96.4271 -110.2851 -2.8660 -2.9769 -4.3077

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