GENERAL INFO

Title: 000110815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -714.162990336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2286 -0.8431 0.5696 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9410 -99.6221 -107.6751 3.8234 4.1734 -3.3831

JOB |

Energies

Energy Value Units
SCF Done: -714.163039496 Eh
Zero-point correction 0.333854 Eh
Thermal correction to Energy 0.351274 Eh
Thermal correction to Enthalpy 0.352219 Eh
Thermal correction to Gibbs Free Energy 0.285959 Eh
Sum of electronic and zero-point Energies -713.829185 Eh
Sum of electronic and thermal Energies -713.811765 Eh
Sum of electronic and thermal Enthalpies -713.810821 Eh
Sum of electronic and thermal Free Energies -713.877081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -0.8581 0.5178 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6108 -99.8105 -107.9674 3.8705 4.2940 -3.1189

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