GENERAL INFO

Title: 000109062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85579
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: -715.361132132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8574 0.8866 -0.6040 5.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8586 -110.3506 -105.0187 5.2685 -5.2985 -3.9706

JOB |

Energies

Energy Value Units
SCF Done: -715.361012945 Eh
Zero-point correction 0.355896 Eh
Thermal correction to Energy 0.373166 Eh
Thermal correction to Enthalpy 0.374110 Eh
Thermal correction to Gibbs Free Energy 0.309805 Eh
Sum of electronic and zero-point Energies -715.005117 Eh
Sum of electronic and thermal Energies -714.987847 Eh
Sum of electronic and thermal Enthalpies -714.986903 Eh
Sum of electronic and thermal Free Energies -715.051207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8416 1.0919 0.3828 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6686 -108.8855 -106.6832 -7.4716 -4.0181 4.6628

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