GENERAL INFO

Title: 000089982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57660
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: -537.527858833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1583 -0.9813 0.5420 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6795 -73.8223 -79.0870 -4.4106 1.1963 -3.4371

JOB |

Energies

Energy Value Units
SCF Done: -537.527820285 Eh
Zero-point correction 0.251702 Eh
Thermal correction to Energy 0.263344 Eh
Thermal correction to Enthalpy 0.264288 Eh
Thermal correction to Gibbs Free Energy 0.213712 Eh
Sum of electronic and zero-point Energies -537.276118 Eh
Sum of electronic and thermal Energies -537.264476 Eh
Sum of electronic and thermal Enthalpies -537.263532 Eh
Sum of electronic and thermal Free Energies -537.314108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1700 -0.9986 -0.4556 2.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1976 -73.3485 -79.6894 4.4149 0.7227 2.8765

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