GENERAL INFO

Title: 000290956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182268
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: -537.483420393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 0.9978 -0.8220 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6327 -72.5391 -83.4322 1.2022 1.6468 1.0127

JOB |

Energies

Energy Value Units
SCF Done: -537.483422938 Eh
Zero-point correction 0.246475 Eh
Thermal correction to Energy 0.260176 Eh
Thermal correction to Enthalpy 0.261120 Eh
Thermal correction to Gibbs Free Energy 0.205791 Eh
Sum of electronic and zero-point Energies -537.236948 Eh
Sum of electronic and thermal Energies -537.223247 Eh
Sum of electronic and thermal Enthalpies -537.222303 Eh
Sum of electronic and thermal Free Energies -537.277632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5230 1.2003 0.6694 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2103 -73.2929 -82.6741 -0.8158 2.1489 -2.5396

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