GENERAL INFO

Title: 000189183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -442.968788240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4459 -0.8803 0.4338 1.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1219 -62.4535 -69.2979 3.5300 -0.4738 -1.7770

JOB |

Energies

Energy Value Units
SCF Done: -442.968798182 Eh
Zero-point correction 0.203236 Eh
Thermal correction to Energy 0.214272 Eh
Thermal correction to Enthalpy 0.215216 Eh
Thermal correction to Gibbs Free Energy 0.165351 Eh
Sum of electronic and zero-point Energies -442.765563 Eh
Sum of electronic and thermal Energies -442.754526 Eh
Sum of electronic and thermal Enthalpies -442.753582 Eh
Sum of electronic and thermal Free Energies -442.803447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 -0.9112 -0.3450 1.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2198 -62.2911 -69.5799 -3.2961 0.0229 1.0598

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