GENERAL INFO

Title: 000145714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -537.454683347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 -0.2640 -1.0847 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5853 -77.1555 -75.0202 0.6328 -1.4039 2.3417

JOB |

Energies

Energy Value Units
SCF Done: -537.454701950 Eh
Zero-point correction 0.246697 Eh
Thermal correction to Energy 0.259635 Eh
Thermal correction to Enthalpy 0.260579 Eh
Thermal correction to Gibbs Free Energy 0.207356 Eh
Sum of electronic and zero-point Energies -537.208005 Eh
Sum of electronic and thermal Energies -537.195067 Eh
Sum of electronic and thermal Enthalpies -537.194123 Eh
Sum of electronic and thermal Free Energies -537.247346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0802 0.1795 -1.1022 1.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7253 -77.4269 -74.6020 0.9214 1.3684 -1.9472

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