GENERAL INFO

Title: 000287346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N
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: -404.912698611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3350 -0.0004 -0.8752 5.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8749 -61.5336 -57.9328 0.0019 4.0906 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -404.912697071 Eh
Zero-point correction 0.197998 Eh
Thermal correction to Energy 0.207950 Eh
Thermal correction to Enthalpy 0.208895 Eh
Thermal correction to Gibbs Free Energy 0.162240 Eh
Sum of electronic and zero-point Energies -404.714699 Eh
Sum of electronic and thermal Energies -404.704747 Eh
Sum of electronic and thermal Enthalpies -404.703803 Eh
Sum of electronic and thermal Free Energies -404.750457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3318 -0.0001 0.8944 5.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9446 -61.5336 -57.9681 -0.0007 4.3871 -0.0002

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