GENERAL INFO

Title: 000071515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -521.879926494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3391 -0.9118 -0.7180 6.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8705 -62.4933 -71.5100 3.0404 3.2738 -0.3754

JOB |

Energies

Energy Value Units
SCF Done: -521.879918358 Eh
Zero-point correction 0.276504 Eh
Thermal correction to Energy 0.288565 Eh
Thermal correction to Enthalpy 0.289509 Eh
Thermal correction to Gibbs Free Energy 0.239322 Eh
Sum of electronic and zero-point Energies -521.603414 Eh
Sum of electronic and thermal Energies -521.591354 Eh
Sum of electronic and thermal Enthalpies -521.590409 Eh
Sum of electronic and thermal Free Energies -521.640597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -0.8952 -0.5314 5.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0058 -62.6175 -71.6059 2.7680 2.2657 -0.8966

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