GENERAL INFO

Title: 000046539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31075
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: -537.521729439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 0.2449 0.9592 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1441 -70.9296 -85.4176 -0.5571 -2.6619 1.7838

JOB |

Energies

Energy Value Units
SCF Done: -537.521731127 Eh
Zero-point correction 0.248810 Eh
Thermal correction to Energy 0.261226 Eh
Thermal correction to Enthalpy 0.262170 Eh
Thermal correction to Gibbs Free Energy 0.210517 Eh
Sum of electronic and zero-point Energies -537.272921 Eh
Sum of electronic and thermal Energies -537.260505 Eh
Sum of electronic and thermal Enthalpies -537.259561 Eh
Sum of electronic and thermal Free Energies -537.311215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6325 0.3348 0.9364 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0544 -70.7682 -85.6094 -0.5826 -2.3588 1.1291

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