GENERAL INFO

Title: 000224610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H35N3
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: -755.750932893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -1.2602 -0.8444 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0489 -111.6855 -119.1268 -1.0240 2.4566 -0.1269

JOB |

Energies

Energy Value Units
SCF Done: -755.750875773 Eh
Zero-point correction 0.485723 Eh
Thermal correction to Energy 0.509094 Eh
Thermal correction to Enthalpy 0.510038 Eh
Thermal correction to Gibbs Free Energy 0.431603 Eh
Sum of electronic and zero-point Energies -755.265153 Eh
Sum of electronic and thermal Energies -755.241782 Eh
Sum of electronic and thermal Enthalpies -755.240838 Eh
Sum of electronic and thermal Free Energies -755.319272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -1.2395 0.8761 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8825 -111.7867 -119.1822 0.9373 2.3221 -0.2217

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