GENERAL INFO

Title: 000136373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.198967981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 0.4158 0.4666 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6703 -62.8441 -71.5663 0.0009 -1.1757 3.4562

JOB |

Energies

Energy Value Units
SCF Done: -444.198956541 Eh
Zero-point correction 0.225699 Eh
Thermal correction to Energy 0.237386 Eh
Thermal correction to Enthalpy 0.238330 Eh
Thermal correction to Gibbs Free Energy 0.187524 Eh
Sum of electronic and zero-point Energies -443.973257 Eh
Sum of electronic and thermal Energies -443.961571 Eh
Sum of electronic and thermal Enthalpies -443.960626 Eh
Sum of electronic and thermal Free Energies -444.011432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5154 -0.4481 -0.4492 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7539 -62.5128 -71.8916 -0.0550 1.0955 2.9908

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