GENERAL INFO

Title: 000270945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2
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: -498.294440040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9701 -0.0002 -0.0002 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4184 -63.6897 -75.9655 -0.0001 0.0011 -5.7385

JOB |

Energies

Energy Value Units
SCF Done: -498.294440514 Eh
Zero-point correction 0.221541 Eh
Thermal correction to Energy 0.232755 Eh
Thermal correction to Enthalpy 0.233699 Eh
Thermal correction to Gibbs Free Energy 0.185385 Eh
Sum of electronic and zero-point Energies -498.072899 Eh
Sum of electronic and thermal Energies -498.061686 Eh
Sum of electronic and thermal Enthalpies -498.060742 Eh
Sum of electronic and thermal Free Energies -498.109056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9701 0.0000 0.0000 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1809 -63.7021 -75.9532 0.0000 0.0000 -5.7517

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