GENERAL INFO

Title: 000187148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111902
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: -715.337247382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 0.2517 0.7418 1.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0898 -109.4416 -104.7892 -0.4004 1.5901 -1.5654

JOB |

Energies

Energy Value Units
SCF Done: -715.337167929 Eh
Zero-point correction 0.358876 Eh
Thermal correction to Energy 0.374848 Eh
Thermal correction to Enthalpy 0.375793 Eh
Thermal correction to Gibbs Free Energy 0.314999 Eh
Sum of electronic and zero-point Energies -714.978292 Eh
Sum of electronic and thermal Energies -714.962319 Eh
Sum of electronic and thermal Enthalpies -714.961375 Eh
Sum of electronic and thermal Free Energies -715.022169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 -0.0623 -0.7595 1.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4371 -108.0153 -106.2025 1.1761 1.0603 2.6865

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