GENERAL INFO

Title: 000032568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19508
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: -716.546402351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6228 -0.8703 0.1864 1.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8779 -108.9599 -110.6309 1.1524 1.2158 -2.8695

JOB |

Energies

Energy Value Units
SCF Done: -716.546168197 Eh
Zero-point correction 0.378873 Eh
Thermal correction to Energy 0.395627 Eh
Thermal correction to Enthalpy 0.396571 Eh
Thermal correction to Gibbs Free Energy 0.335032 Eh
Sum of electronic and zero-point Energies -716.167295 Eh
Sum of electronic and thermal Energies -716.150542 Eh
Sum of electronic and thermal Enthalpies -716.149597 Eh
Sum of electronic and thermal Free Energies -716.211136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6067 -0.8446 0.3149 1.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0237 -106.9022 -112.7980 -0.4729 1.6181 0.5288

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