GENERAL INFO

Title: 000170426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1
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: -520.290289884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 -3.4080 -0.0912 4.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6454 -87.5463 -72.7780 14.7796 0.4037 -0.4827

JOB |

Energies

Energy Value Units
SCF Done: -520.290290448 Eh
Zero-point correction 0.235606 Eh
Thermal correction to Energy 0.248073 Eh
Thermal correction to Enthalpy 0.249017 Eh
Thermal correction to Gibbs Free Energy 0.196335 Eh
Sum of electronic and zero-point Energies -520.054684 Eh
Sum of electronic and thermal Energies -520.042217 Eh
Sum of electronic and thermal Enthalpies -520.041273 Eh
Sum of electronic and thermal Free Energies -520.093955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3989 -3.5341 0.0226 4.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8968 -88.8628 -72.7643 14.9396 -0.0978 0.0863

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