GENERAL INFO

Title: 000005419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2745
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: -613.645875545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2757 2.1254 0.9493 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4758 -86.3858 -87.2689 -7.0847 -0.5711 -1.7316

JOB |

Energies

Energy Value Units
SCF Done: -613.645922108 Eh
Zero-point correction 0.263261 Eh
Thermal correction to Energy 0.276080 Eh
Thermal correction to Enthalpy 0.277024 Eh
Thermal correction to Gibbs Free Energy 0.222860 Eh
Sum of electronic and zero-point Energies -613.382661 Eh
Sum of electronic and thermal Energies -613.369842 Eh
Sum of electronic and thermal Enthalpies -613.368898 Eh
Sum of electronic and thermal Free Energies -613.423062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 -1.6958 -1.5229 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2152 -83.8726 -88.0602 5.7576 2.0150 -1.4042

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