GENERAL INFO

Title: 000047089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.671779575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 0.7717 0.0446 0.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9146 -75.1973 -95.0043 -5.8572 -0.1649 0.5147

JOB |

Energies

Energy Value Units
SCF Done: -613.671757943 Eh
Zero-point correction 0.262184 Eh
Thermal correction to Energy 0.275975 Eh
Thermal correction to Enthalpy 0.276920 Eh
Thermal correction to Gibbs Free Energy 0.222408 Eh
Sum of electronic and zero-point Energies -613.409574 Eh
Sum of electronic and thermal Energies -613.395782 Eh
Sum of electronic and thermal Enthalpies -613.394838 Eh
Sum of electronic and thermal Free Energies -613.449350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 0.7658 0.0405 0.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7767 -75.3745 -95.0075 -5.7756 -0.0369 0.4319

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