GENERAL INFO

Title: 000190006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116718
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: -536.351227031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6949 -0.7504 -0.7303 1.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1017 -61.0534 -81.0881 -6.1718 0.9525 1.7121

JOB |

Energies

Energy Value Units
SCF Done: -536.351288157 Eh
Zero-point correction 0.226974 Eh
Thermal correction to Energy 0.239643 Eh
Thermal correction to Enthalpy 0.240587 Eh
Thermal correction to Gibbs Free Energy 0.187580 Eh
Sum of electronic and zero-point Energies -536.124315 Eh
Sum of electronic and thermal Energies -536.111645 Eh
Sum of electronic and thermal Enthalpies -536.110701 Eh
Sum of electronic and thermal Free Energies -536.163708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7291 0.6977 0.7488 1.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4952 -61.6451 -80.9799 6.8584 -0.6580 2.3601

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