GENERAL INFO

Title: 000281792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2
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: -575.605716174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 1.9068 0.0057 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2601 -72.6586 -91.2664 3.2138 0.0513 -0.0789

JOB |

Energies

Energy Value Units
SCF Done: -575.605715915 Eh
Zero-point correction 0.253149 Eh
Thermal correction to Energy 0.266306 Eh
Thermal correction to Enthalpy 0.267250 Eh
Thermal correction to Gibbs Free Energy 0.215549 Eh
Sum of electronic and zero-point Energies -575.352567 Eh
Sum of electronic and thermal Energies -575.339410 Eh
Sum of electronic and thermal Enthalpies -575.338466 Eh
Sum of electronic and thermal Free Energies -575.390167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 -1.9155 0.0068 2.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2497 -72.6932 -91.2667 3.3793 -0.0123 0.0597

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