GENERAL INFO

Title: 000008367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -575.600729025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4479 -1.2430 -0.4768 1.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3094 -68.2677 -88.9735 -7.7005 0.3307 -1.1403

JOB |

Energies

Energy Value Units
SCF Done: -575.600695931 Eh
Zero-point correction 0.255156 Eh
Thermal correction to Energy 0.268727 Eh
Thermal correction to Enthalpy 0.269671 Eh
Thermal correction to Gibbs Free Energy 0.214122 Eh
Sum of electronic and zero-point Energies -575.345540 Eh
Sum of electronic and thermal Energies -575.331969 Eh
Sum of electronic and thermal Enthalpies -575.331024 Eh
Sum of electronic and thermal Free Energies -575.386574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5265 1.0748 0.7349 1.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0863 -69.7887 -88.5193 8.6582 1.6435 3.2451

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