GENERAL INFO

Title: 000066888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.948651711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0251 0.0752 -0.6301 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5669 -55.1235 -61.9401 -2.0592 0.0710 0.2465

JOB |

Energies

Energy Value Units
SCF Done: -404.948650400 Eh
Zero-point correction 0.197345 Eh
Thermal correction to Energy 0.208107 Eh
Thermal correction to Enthalpy 0.209052 Eh
Thermal correction to Gibbs Free Energy 0.160970 Eh
Sum of electronic and zero-point Energies -404.751305 Eh
Sum of electronic and thermal Energies -404.740543 Eh
Sum of electronic and thermal Enthalpies -404.739599 Eh
Sum of electronic and thermal Free Energies -404.787680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0217 0.0581 0.6428 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5484 -55.1637 -61.9694 2.0889 -0.0111 -0.2599

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