GENERAL INFO

Title: 000131025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.610704829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4813 -0.5301 0.0800 15.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1755 -89.1627 -101.0715 5.8479 1.6391 -5.3916

JOB |

Energies

Energy Value Units
SCF Done: -746.610668455 Eh
Zero-point correction 0.326776 Eh
Thermal correction to Energy 0.342509 Eh
Thermal correction to Enthalpy 0.343453 Eh
Thermal correction to Gibbs Free Energy 0.282892 Eh
Sum of electronic and zero-point Energies -746.283892 Eh
Sum of electronic and thermal Energies -746.268159 Eh
Sum of electronic and thermal Enthalpies -746.267215 Eh
Sum of electronic and thermal Free Energies -746.327776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1342 0.4744 1.0881 14.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2124 -87.0725 -103.2008 -5.1367 1.5656 0.4976

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