GENERAL INFO

Title: 000019088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2
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: -692.149951621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5791 -1.7033 -0.6036 1.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8956 -90.5557 -103.7711 11.4065 -0.6181 -1.2675

JOB |

Energies

Energy Value Units
SCF Done: -692.149927075 Eh
Zero-point correction 0.318951 Eh
Thermal correction to Energy 0.334471 Eh
Thermal correction to Enthalpy 0.335415 Eh
Thermal correction to Gibbs Free Energy 0.275192 Eh
Sum of electronic and zero-point Energies -691.830976 Eh
Sum of electronic and thermal Energies -691.815456 Eh
Sum of electronic and thermal Enthalpies -691.814512 Eh
Sum of electronic and thermal Free Energies -691.874735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7428 -1.5240 0.8528 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4597 -92.8467 -103.9612 -11.9406 1.1853 -0.4032

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