GENERAL INFO

Title: 000287344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N
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: -327.599705753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0892 1.2865 -0.0253 5.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9335 -46.6193 -50.0586 -3.2838 0.0993 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -327.599697163 Eh
Zero-point correction 0.161342 Eh
Thermal correction to Energy 0.170934 Eh
Thermal correction to Enthalpy 0.171878 Eh
Thermal correction to Gibbs Free Energy 0.126294 Eh
Sum of electronic and zero-point Energies -327.438355 Eh
Sum of electronic and thermal Energies -327.428763 Eh
Sum of electronic and thermal Enthalpies -327.427819 Eh
Sum of electronic and thermal Free Energies -327.473403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0726 1.3508 -0.0003 5.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7193 -46.6820 -50.0584 -3.9277 0.0003 0.0015

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