GENERAL INFO

Title: 000181753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105956
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: -537.533541871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 2.4218 -1.0382 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8194 -70.5929 -83.2778 -2.3170 1.1474 -1.0216

JOB |

Energies

Energy Value Units
SCF Done: -537.533524333 Eh
Zero-point correction 0.246298 Eh
Thermal correction to Energy 0.260023 Eh
Thermal correction to Enthalpy 0.260967 Eh
Thermal correction to Gibbs Free Energy 0.206447 Eh
Sum of electronic and zero-point Energies -537.287226 Eh
Sum of electronic and thermal Energies -537.273501 Eh
Sum of electronic and thermal Enthalpies -537.272557 Eh
Sum of electronic and thermal Free Energies -537.327078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1605 -2.4783 0.8975 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9094 -70.7822 -83.3622 1.9311 -0.8886 -0.2241

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