GENERAL INFO

Title: 000006890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3278
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: -536.331406516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 2.4606 -0.4695 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4403 -66.2405 -80.8666 -4.5649 -1.8226 -2.5707

JOB |

Energies

Energy Value Units
SCF Done: -536.331428557 Eh
Zero-point correction 0.226697 Eh
Thermal correction to Energy 0.238610 Eh
Thermal correction to Enthalpy 0.239554 Eh
Thermal correction to Gibbs Free Energy 0.188718 Eh
Sum of electronic and zero-point Energies -536.104731 Eh
Sum of electronic and thermal Energies -536.092819 Eh
Sum of electronic and thermal Enthalpies -536.091875 Eh
Sum of electronic and thermal Free Energies -536.142711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2311 2.5283 0.2738 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4157 -67.1032 -81.3919 -4.6459 -2.5833 1.3184

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