GENERAL INFO

Title: 000194443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135142
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: -537.498594379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1064 -1.1549 -0.6110 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6179 -71.1085 -79.7986 -2.0290 -1.1325 1.7699

JOB |

Energies

Energy Value Units
SCF Done: -537.498576102 Eh
Zero-point correction 0.249572 Eh
Thermal correction to Energy 0.261369 Eh
Thermal correction to Enthalpy 0.262313 Eh
Thermal correction to Gibbs Free Energy 0.213348 Eh
Sum of electronic and zero-point Energies -537.249004 Eh
Sum of electronic and thermal Energies -537.237207 Eh
Sum of electronic and thermal Enthalpies -537.236263 Eh
Sum of electronic and thermal Free Energies -537.285228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1092 1.1023 -0.6874 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2686 -71.0331 -79.9258 -1.9477 1.3758 -1.5572

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