GENERAL INFO

Title: 000025766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17384
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: -537.529946749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6730 -0.4348 -1.4083 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5594 -76.8850 -79.1467 1.9674 3.6517 3.5123

JOB |

Energies

Energy Value Units
SCF Done: -537.529940493 Eh
Zero-point correction 0.245165 Eh
Thermal correction to Energy 0.259669 Eh
Thermal correction to Enthalpy 0.260613 Eh
Thermal correction to Gibbs Free Energy 0.203485 Eh
Sum of electronic and zero-point Energies -537.284775 Eh
Sum of electronic and thermal Energies -537.270271 Eh
Sum of electronic and thermal Enthalpies -537.269327 Eh
Sum of electronic and thermal Free Energies -537.326456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7158 -1.0414 0.9260 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7757 -74.4816 -81.9948 -3.0226 1.3366 -0.1762

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