GENERAL INFO

Title: 000283880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N
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: -406.125797868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1475 -1.2376 0.8878 4.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3944 -61.0729 -60.5729 3.9137 -3.2907 -0.3914

JOB |

Energies

Energy Value Units
SCF Done: -406.125801024 Eh
Zero-point correction 0.219163 Eh
Thermal correction to Energy 0.230416 Eh
Thermal correction to Enthalpy 0.231360 Eh
Thermal correction to Gibbs Free Energy 0.181352 Eh
Sum of electronic and zero-point Energies -405.906638 Eh
Sum of electronic and thermal Energies -405.895385 Eh
Sum of electronic and thermal Enthalpies -405.894441 Eh
Sum of electronic and thermal Free Energies -405.944449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1254 1.3019 0.8989 4.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5044 -61.3086 -60.5738 4.6028 3.4902 0.2920

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