GENERAL INFO

Title: 000083111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52025
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: -537.519166935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8201 0.7511 0.4638 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9435 -71.3406 -83.8353 -0.1884 -3.5794 -1.0818

JOB |

Energies

Energy Value Units
SCF Done: -537.519134949 Eh
Zero-point correction 0.250352 Eh
Thermal correction to Energy 0.262646 Eh
Thermal correction to Enthalpy 0.263590 Eh
Thermal correction to Gibbs Free Energy 0.210372 Eh
Sum of electronic and zero-point Energies -537.268783 Eh
Sum of electronic and thermal Energies -537.256489 Eh
Sum of electronic and thermal Enthalpies -537.255545 Eh
Sum of electronic and thermal Free Energies -537.308763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8036 -0.7417 0.5401 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3448 -71.3146 -83.9053 0.2150 3.5932 0.0276

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