GENERAL INFO

Title: 000057035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -749.802406545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0899 -2.4989 1.9807 3.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6477 -116.4448 -110.7974 -6.0902 9.0526 4.1472

JOB |

Energies

Energy Value Units
SCF Done: -749.802393883 Eh
Zero-point correction 0.379392 Eh
Thermal correction to Energy 0.397647 Eh
Thermal correction to Enthalpy 0.398592 Eh
Thermal correction to Gibbs Free Energy 0.330315 Eh
Sum of electronic and zero-point Energies -749.423002 Eh
Sum of electronic and thermal Energies -749.404746 Eh
Sum of electronic and thermal Enthalpies -749.403802 Eh
Sum of electronic and thermal Free Energies -749.472079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1288 2.0162 -2.4364 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1894 -114.5629 -113.0923 3.9333 -9.8646 5.0589

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