GENERAL INFO

Title: 000200991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119796
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: -537.508674471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0598 0.0515 -0.3100 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9018 -71.3681 -84.0800 -0.0494 2.2276 -2.6082

JOB |

Energies

Energy Value Units
SCF Done: -537.508595281 Eh
Zero-point correction 0.250348 Eh
Thermal correction to Energy 0.262186 Eh
Thermal correction to Enthalpy 0.263130 Eh
Thermal correction to Gibbs Free Energy 0.212202 Eh
Sum of electronic and zero-point Energies -537.258247 Eh
Sum of electronic and thermal Energies -537.246410 Eh
Sum of electronic and thermal Enthalpies -537.245465 Eh
Sum of electronic and thermal Free Energies -537.296393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0596 -0.0890 -0.3003 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6167 -70.8671 -84.5850 -0.4593 -2.1299 0.3404

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