GENERAL INFO

Title: 000007201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4630
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: -404.952513972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4793 -0.8991 -0.0141 2.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8017 -55.2219 -65.9530 0.6054 -0.0413 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -404.952512520 Eh
Zero-point correction 0.197555 Eh
Thermal correction to Energy 0.208130 Eh
Thermal correction to Enthalpy 0.209074 Eh
Thermal correction to Gibbs Free Energy 0.161635 Eh
Sum of electronic and zero-point Energies -404.754957 Eh
Sum of electronic and thermal Energies -404.744383 Eh
Sum of electronic and thermal Enthalpies -404.743439 Eh
Sum of electronic and thermal Free Energies -404.790877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4818 0.8920 -0.0168 2.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5430 -55.2863 -65.9528 0.8363 0.0470 -0.0301

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