GENERAL INFO

Title: 000220945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133028
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: -366.887137513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2221 1.7135 -0.0015 2.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4622 -49.8324 -59.9535 1.4698 -0.0022 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -366.887137746 Eh
Zero-point correction 0.191207 Eh
Thermal correction to Energy 0.199970 Eh
Thermal correction to Enthalpy 0.200915 Eh
Thermal correction to Gibbs Free Energy 0.158608 Eh
Sum of electronic and zero-point Energies -366.695931 Eh
Sum of electronic and thermal Energies -366.687167 Eh
Sum of electronic and thermal Enthalpies -366.686223 Eh
Sum of electronic and thermal Free Energies -366.728530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1919 1.7347 0.0000 2.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7359 -49.9735 -59.9535 -1.8183 -0.0002 -0.0002

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