GENERAL INFO

Title: 000170708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -716.578400806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7839 1.5232 0.7343 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3950 -103.0432 -113.7993 2.0468 -3.6592 -1.3784

JOB |

Energies

Energy Value Units
SCF Done: -716.578442656 Eh
Zero-point correction 0.377827 Eh
Thermal correction to Energy 0.397114 Eh
Thermal correction to Enthalpy 0.398058 Eh
Thermal correction to Gibbs Free Energy 0.328071 Eh
Sum of electronic and zero-point Energies -716.200615 Eh
Sum of electronic and thermal Energies -716.181329 Eh
Sum of electronic and thermal Enthalpies -716.180385 Eh
Sum of electronic and thermal Free Energies -716.250372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7375 1.6341 0.6675 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0839 -103.4387 -113.6552 2.9401 -3.5722 -1.7687

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