GENERAL INFO

Title: 000240689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148477
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: -536.371092775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5192 3.4390 -0.3354 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4370 -74.3258 -81.3784 6.8142 0.4213 0.5336

JOB |

Energies

Energy Value Units
SCF Done: -536.371101636 Eh
Zero-point correction 0.225874 Eh
Thermal correction to Energy 0.238509 Eh
Thermal correction to Enthalpy 0.239453 Eh
Thermal correction to Gibbs Free Energy 0.186423 Eh
Sum of electronic and zero-point Energies -536.145227 Eh
Sum of electronic and thermal Energies -536.132592 Eh
Sum of electronic and thermal Enthalpies -536.131648 Eh
Sum of electronic and thermal Free Energies -536.184679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5809 3.4452 -0.0697 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2323 -74.8136 -81.1447 -6.4450 1.3273 -1.4244

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