GENERAL INFO

Title: 000009287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2
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: -536.350496263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 1.0895 -0.5386 1.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5721 -61.7641 -82.2647 -7.9554 -0.7896 0.6036

JOB |

Energies

Energy Value Units
SCF Done: -536.350498968 Eh
Zero-point correction 0.227322 Eh
Thermal correction to Energy 0.239421 Eh
Thermal correction to Enthalpy 0.240365 Eh
Thermal correction to Gibbs Free Energy 0.188975 Eh
Sum of electronic and zero-point Energies -536.123177 Eh
Sum of electronic and thermal Energies -536.111078 Eh
Sum of electronic and thermal Enthalpies -536.110134 Eh
Sum of electronic and thermal Free Energies -536.161524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5247 1.0002 0.6389 1.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3493 -62.9117 -82.2137 9.0228 0.1176 1.3116

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