GENERAL INFO

Title: 000090190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57513
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: -404.954725259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2552 1.6417 -0.2053 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4062 -59.2649 -63.0897 3.4682 0.9095 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -404.954722948 Eh
Zero-point correction 0.196220 Eh
Thermal correction to Energy 0.207148 Eh
Thermal correction to Enthalpy 0.208092 Eh
Thermal correction to Gibbs Free Energy 0.158068 Eh
Sum of electronic and zero-point Energies -404.758503 Eh
Sum of electronic and thermal Energies -404.747575 Eh
Sum of electronic and thermal Enthalpies -404.746631 Eh
Sum of electronic and thermal Free Energies -404.796655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 -1.6419 -0.2189 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5755 -59.2267 -63.0779 3.5656 -0.9090 0.0547

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