GENERAL INFO

Title: 000206816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123835
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: -536.337937750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2494 0.4380 0.8118 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3622 -66.4996 -82.5854 3.2557 -0.9394 0.1548

JOB |

Energies

Energy Value Units
SCF Done: -536.337922377 Eh
Zero-point correction 0.230136 Eh
Thermal correction to Energy 0.240582 Eh
Thermal correction to Enthalpy 0.241527 Eh
Thermal correction to Gibbs Free Energy 0.194651 Eh
Sum of electronic and zero-point Energies -536.107787 Eh
Sum of electronic and thermal Energies -536.097340 Eh
Sum of electronic and thermal Enthalpies -536.096396 Eh
Sum of electronic and thermal Free Energies -536.143271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2173 0.5309 0.8434 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4916 -66.8272 -82.5362 3.5448 -1.0350 0.1940

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