GENERAL INFO

Title: 000207521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -712.959296968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 -0.2438 0.4047 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6808 -97.5838 -110.6355 -2.2630 -3.6003 0.2655

JOB |

Energies

Energy Value Units
SCF Done: -712.959280488 Eh
Zero-point correction 0.314083 Eh
Thermal correction to Energy 0.329075 Eh
Thermal correction to Enthalpy 0.330019 Eh
Thermal correction to Gibbs Free Energy 0.272615 Eh
Sum of electronic and zero-point Energies -712.645198 Eh
Sum of electronic and thermal Energies -712.630206 Eh
Sum of electronic and thermal Enthalpies -712.629262 Eh
Sum of electronic and thermal Free Energies -712.686665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -0.2548 -0.3977 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4983 -97.6620 -110.7415 2.3706 -3.4673 -0.0658

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