GENERAL INFO

Title: 000278523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2
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: -537.459327362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2659 -4.5131 1.1701 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7210 -82.8309 -93.7563 2.0599 -2.3964 -2.0598

JOB |

Energies

Energy Value Units
SCF Done: -537.459304750 Eh
Zero-point correction 0.242172 Eh
Thermal correction to Energy 0.258067 Eh
Thermal correction to Enthalpy 0.259012 Eh
Thermal correction to Gibbs Free Energy 0.198947 Eh
Sum of electronic and zero-point Energies -537.217133 Eh
Sum of electronic and thermal Energies -537.201237 Eh
Sum of electronic and thermal Enthalpies -537.200293 Eh
Sum of electronic and thermal Free Energies -537.260358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 4.5838 -1.0265 4.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6901 -83.7069 -93.8003 -1.8251 2.7903 -1.5573

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