GENERAL INFO

Title: 000084957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54549
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: -537.545162995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 -1.7781 0.6114 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7416 -75.1136 -81.1573 -0.1303 3.1618 -2.1049

JOB |

Energies

Energy Value Units
SCF Done: -537.545179314 Eh
Zero-point correction 0.251633 Eh
Thermal correction to Energy 0.263161 Eh
Thermal correction to Enthalpy 0.264105 Eh
Thermal correction to Gibbs Free Energy 0.213897 Eh
Sum of electronic and zero-point Energies -537.293546 Eh
Sum of electronic and thermal Energies -537.282018 Eh
Sum of electronic and thermal Enthalpies -537.281074 Eh
Sum of electronic and thermal Free Energies -537.331282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 -1.7799 -0.6171 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0093 -75.1195 -81.2563 0.4307 3.1958 2.0394

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