GENERAL INFO

Title: 000284766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N
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: -366.785592881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7395 0.2362 1.5946 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4186 -57.8243 -54.1801 -1.3688 -3.2795 0.2289

JOB |

Energies

Energy Value Units
SCF Done: -366.785592926 Eh
Zero-point correction 0.188836 Eh
Thermal correction to Energy 0.199095 Eh
Thermal correction to Enthalpy 0.200039 Eh
Thermal correction to Gibbs Free Energy 0.152258 Eh
Sum of electronic and zero-point Energies -366.596757 Eh
Sum of electronic and thermal Energies -366.586498 Eh
Sum of electronic and thermal Enthalpies -366.585554 Eh
Sum of electronic and thermal Free Energies -366.633335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7523 0.0522 1.6052 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4703 -57.7983 -54.2883 -1.0422 -3.3128 -0.1224

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