GENERAL INFO

Title: 000294057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185496
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: -537.509013564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6334 1.3471 0.1647 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7440 -73.7600 -83.2927 -4.0594 0.1700 0.5179

JOB |

Energies

Energy Value Units
SCF Done: -537.509011933 Eh
Zero-point correction 0.245868 Eh
Thermal correction to Energy 0.260140 Eh
Thermal correction to Enthalpy 0.261084 Eh
Thermal correction to Gibbs Free Energy 0.204591 Eh
Sum of electronic and zero-point Energies -537.263144 Eh
Sum of electronic and thermal Energies -537.248872 Eh
Sum of electronic and thermal Enthalpies -537.247928 Eh
Sum of electronic and thermal Free Energies -537.304421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6320 1.3598 0.0056 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7876 -73.7933 -83.3240 -4.0725 -0.0256 -0.0334

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