GENERAL INFO

Title: 000030999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20454
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: -536.349862420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9811 1.7737 -1.6821 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2500 -67.3691 -81.3354 6.5874 7.5487 -5.5859

JOB |

Energies

Energy Value Units
SCF Done: -536.349829873 Eh
Zero-point correction 0.227231 Eh
Thermal correction to Energy 0.239361 Eh
Thermal correction to Enthalpy 0.240305 Eh
Thermal correction to Gibbs Free Energy 0.188391 Eh
Sum of electronic and zero-point Energies -536.122599 Eh
Sum of electronic and thermal Energies -536.110469 Eh
Sum of electronic and thermal Enthalpies -536.109525 Eh
Sum of electronic and thermal Free Energies -536.161439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9942 -1.9539 -1.4597 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7997 -66.5433 -82.5115 5.9431 -8.0029 3.7742

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