GENERAL INFO

Title: 000198059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120551
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: -521.847905535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3321 -0.5943 -1.3488 9.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3206 -63.9416 -75.8808 0.3754 0.5420 -1.7942

JOB |

Energies

Energy Value Units
SCF Done: -521.847893086 Eh
Zero-point correction 0.272286 Eh
Thermal correction to Energy 0.286079 Eh
Thermal correction to Enthalpy 0.287023 Eh
Thermal correction to Gibbs Free Energy 0.231819 Eh
Sum of electronic and zero-point Energies -521.575608 Eh
Sum of electronic and thermal Energies -521.561814 Eh
Sum of electronic and thermal Enthalpies -521.560870 Eh
Sum of electronic and thermal Free Energies -521.616074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5169 -0.4240 1.0346 8.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3619 -63.7516 -76.2502 -0.3483 -0.4761 0.8842

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