GENERAL INFO

Title: 000217093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
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: -536.337706470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3219 -2.5089 -2.1511 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4002 -77.6013 -76.8732 -8.3831 -6.8824 -4.0584

JOB |

Energies

Energy Value Units
SCF Done: -536.337696555 Eh
Zero-point correction 0.227451 Eh
Thermal correction to Energy 0.239361 Eh
Thermal correction to Enthalpy 0.240305 Eh
Thermal correction to Gibbs Free Energy 0.188960 Eh
Sum of electronic and zero-point Energies -536.110245 Eh
Sum of electronic and thermal Energies -536.098336 Eh
Sum of electronic and thermal Enthalpies -536.097392 Eh
Sum of electronic and thermal Free Energies -536.148736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 0.7246 -3.2257 3.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2216 -73.6535 -81.1053 2.0646 -10.2102 1.9619

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