GENERAL INFO

Title: 000249543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153246
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: -406.111672723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 -4.5674 0.5086 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5510 -71.2780 -62.6081 2.1880 -1.4457 1.3842

JOB |

Energies

Energy Value Units
SCF Done: -406.111641860 Eh
Zero-point correction 0.216349 Eh
Thermal correction to Energy 0.228352 Eh
Thermal correction to Enthalpy 0.229297 Eh
Thermal correction to Gibbs Free Energy 0.177891 Eh
Sum of electronic and zero-point Energies -405.895293 Eh
Sum of electronic and thermal Energies -405.883289 Eh
Sum of electronic and thermal Enthalpies -405.882345 Eh
Sum of electronic and thermal Free Energies -405.933751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3102 -4.5947 0.2237 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5513 -72.5990 -62.4312 2.3243 -1.3619 0.7835

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