GENERAL INFO

Title: 000151525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99349
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: -536.359040558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3338 -0.7633 -0.6593 2.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3259 -76.0185 -81.0437 -6.2843 0.1535 1.6331

JOB |

Energies

Energy Value Units
SCF Done: -536.359021985 Eh
Zero-point correction 0.226814 Eh
Thermal correction to Energy 0.238802 Eh
Thermal correction to Enthalpy 0.239746 Eh
Thermal correction to Gibbs Free Energy 0.187983 Eh
Sum of electronic and zero-point Energies -536.132208 Eh
Sum of electronic and thermal Energies -536.120220 Eh
Sum of electronic and thermal Enthalpies -536.119276 Eh
Sum of electronic and thermal Free Energies -536.171039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3204 0.9803 -0.3415 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0673 -75.7858 -81.5062 -6.0194 -2.2577 0.2571

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