GENERAL INFO

Title: 000060541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -748.593948024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2877 3.7755 0.7357 4.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6500 -119.4571 -105.2485 -0.0593 -0.2180 -6.0936

JOB |

Energies

Energy Value Units
SCF Done: -748.593906777 Eh
Zero-point correction 0.353914 Eh
Thermal correction to Energy 0.372622 Eh
Thermal correction to Enthalpy 0.373566 Eh
Thermal correction to Gibbs Free Energy 0.304676 Eh
Sum of electronic and zero-point Energies -748.239992 Eh
Sum of electronic and thermal Energies -748.221285 Eh
Sum of electronic and thermal Enthalpies -748.220341 Eh
Sum of electronic and thermal Free Energies -748.289231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1565 -3.8728 0.3461 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1624 -120.7554 -104.2514 -0.2550 0.3646 4.7091

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