GENERAL INFO

Title: 000064402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -715.358722709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3718 0.9281 0.0647 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1912 -106.8681 -108.4555 -0.8884 0.9991 2.7031

JOB |

Energies

Energy Value Units
SCF Done: -715.358705587 Eh
Zero-point correction 0.362112 Eh
Thermal correction to Energy 0.376917 Eh
Thermal correction to Enthalpy 0.377862 Eh
Thermal correction to Gibbs Free Energy 0.318822 Eh
Sum of electronic and zero-point Energies -714.996593 Eh
Sum of electronic and thermal Energies -714.981788 Eh
Sum of electronic and thermal Enthalpies -714.980844 Eh
Sum of electronic and thermal Free Energies -715.039883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -0.8988 0.2669 1.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2291 -105.3383 -110.0573 0.5714 -1.1919 1.5606

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