GENERAL INFO

Title: 000006056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3896
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: -404.958723407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9439 1.6513 -0.1975 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3542 -52.8774 -65.9979 -4.6725 2.5536 0.9204

JOB |

Energies

Energy Value Units
SCF Done: -404.958727759 Eh
Zero-point correction 0.198125 Eh
Thermal correction to Energy 0.207714 Eh
Thermal correction to Enthalpy 0.208658 Eh
Thermal correction to Gibbs Free Energy 0.163615 Eh
Sum of electronic and zero-point Energies -404.760603 Eh
Sum of electronic and thermal Energies -404.751013 Eh
Sum of electronic and thermal Enthalpies -404.750069 Eh
Sum of electronic and thermal Free Energies -404.795113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9662 -1.6375 -0.2040 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9923 -53.1706 -66.0391 -4.7587 -2.5148 -0.9152

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