GENERAL INFO

Title: 000132555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 7
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: -932.943842743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7554 -0.4361 1.0125 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3608 -116.5564 -131.6204 -5.4943 9.2807 1.0229

JOB |

Energies

Energy Value Units
SCF Done: -932.943845339 Eh
Zero-point correction 0.435901 Eh
Thermal correction to Energy 0.461415 Eh
Thermal correction to Enthalpy 0.462359 Eh
Thermal correction to Gibbs Free Energy 0.377126 Eh
Sum of electronic and zero-point Energies -932.507944 Eh
Sum of electronic and thermal Energies -932.482431 Eh
Sum of electronic and thermal Enthalpies -932.481487 Eh
Sum of electronic and thermal Free Energies -932.566719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -0.4176 1.0153 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4007 -116.6137 -131.7203 -5.2496 9.1226 0.9362

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