GENERAL INFO

Title: 000035972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 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: -720.160668980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 0.2872 0.2239 1.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4595 -115.7030 -114.2421 -0.6629 1.0768 -0.5195

JOB |

Energies

Energy Value Units
SCF Done: -720.160400821 Eh
Zero-point correction 0.444809 Eh
Thermal correction to Energy 0.464139 Eh
Thermal correction to Enthalpy 0.465083 Eh
Thermal correction to Gibbs Free Energy 0.399820 Eh
Sum of electronic and zero-point Energies -719.715592 Eh
Sum of electronic and thermal Energies -719.696262 Eh
Sum of electronic and thermal Enthalpies -719.695318 Eh
Sum of electronic and thermal Free Energies -719.760581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3031 -0.2923 -0.2294 1.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7881 -115.8106 -113.9716 0.5484 -1.3344 -0.2472

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