GENERAL INFO

Title: 000126720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1
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: -406.069558847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 0.0872 0.7085 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8299 -59.1121 -64.1687 1.1685 0.4458 1.6502

JOB |

Energies

Energy Value Units
SCF Done: -406.069545966 Eh
Zero-point correction 0.220020 Eh
Thermal correction to Energy 0.230183 Eh
Thermal correction to Enthalpy 0.231127 Eh
Thermal correction to Gibbs Free Energy 0.184569 Eh
Sum of electronic and zero-point Energies -405.849526 Eh
Sum of electronic and thermal Energies -405.839363 Eh
Sum of electronic and thermal Enthalpies -405.838419 Eh
Sum of electronic and thermal Free Energies -405.884977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 0.1868 -0.6853 0.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9433 -58.6727 -64.5244 -1.2624 0.3262 -0.8044

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