GENERAL INFO

Title: 000029429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 N 3
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: -754.606295261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6707 -1.2109 -1.2563 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7569 -109.2806 -115.5809 -12.7349 -10.6842 -4.2660

JOB |

Energies

Energy Value Units
SCF Done: -754.606253175 Eh
Zero-point correction 0.462489 Eh
Thermal correction to Energy 0.486696 Eh
Thermal correction to Enthalpy 0.487640 Eh
Thermal correction to Gibbs Free Energy 0.403389 Eh
Sum of electronic and zero-point Energies -754.143765 Eh
Sum of electronic and thermal Energies -754.119557 Eh
Sum of electronic and thermal Enthalpies -754.118613 Eh
Sum of electronic and thermal Free Energies -754.202864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6709 1.1268 1.3317 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0260 -108.7672 -116.1238 12.1068 11.5941 -3.8373

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