GENERAL INFO

Title: 000047747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -614.837796057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9595 -1.4609 -0.5832 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1100 -80.7292 -94.7207 -9.2160 -0.5646 0.7491

JOB |

Energies

Energy Value Units
SCF Done: -614.837802099 Eh
Zero-point correction 0.281705 Eh
Thermal correction to Energy 0.296948 Eh
Thermal correction to Enthalpy 0.297892 Eh
Thermal correction to Gibbs Free Energy 0.238657 Eh
Sum of electronic and zero-point Energies -614.556097 Eh
Sum of electronic and thermal Energies -614.540854 Eh
Sum of electronic and thermal Enthalpies -614.539910 Eh
Sum of electronic and thermal Free Energies -614.599145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0325 -1.3741 0.6639 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0200 -81.6527 -94.6323 9.3974 -1.0577 -1.4515

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