GENERAL INFO

Title: 000040886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -670.121233157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0679 -0.8131 -0.8229 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0306 -89.6876 -91.3404 2.1415 4.0214 6.9302

JOB |

Energies

Energy Value Units
SCF Done: -670.121198643 Eh
Zero-point correction 0.299642 Eh
Thermal correction to Energy 0.315739 Eh
Thermal correction to Enthalpy 0.316683 Eh
Thermal correction to Gibbs Free Energy 0.254996 Eh
Sum of electronic and zero-point Energies -669.821557 Eh
Sum of electronic and thermal Energies -669.805460 Eh
Sum of electronic and thermal Enthalpies -669.804516 Eh
Sum of electronic and thermal Free Energies -669.866203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2180 -2.3170 -0.6789 3.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6577 -88.6563 -96.3633 2.6537 4.1807 2.4642

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