GENERAL INFO

Title: 000290918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2
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: -537.491608781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 -0.7136 0.9305 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6881 -73.4507 -81.9300 0.3222 -2.4113 -2.8603

JOB |

Energies

Energy Value Units
SCF Done: -537.491625701 Eh
Zero-point correction 0.245283 Eh
Thermal correction to Energy 0.259383 Eh
Thermal correction to Enthalpy 0.260327 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -537.246343 Eh
Sum of electronic and thermal Energies -537.232243 Eh
Sum of electronic and thermal Enthalpies -537.231299 Eh
Sum of electronic and thermal Free Energies -537.287438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7531 0.9200 0.7454 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9654 -72.5618 -82.6192 0.8423 2.4613 0.6912

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