GENERAL INFO

Title: 000011398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7246
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: -404.939457170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 1.0994 0.0425 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8459 -60.6458 -59.8835 3.9250 1.4429 2.5530

JOB |

Energies

Energy Value Units
SCF Done: -404.939468337 Eh
Zero-point correction 0.198594 Eh
Thermal correction to Energy 0.208841 Eh
Thermal correction to Enthalpy 0.209786 Eh
Thermal correction to Gibbs Free Energy 0.162813 Eh
Sum of electronic and zero-point Energies -404.740875 Eh
Sum of electronic and thermal Energies -404.730627 Eh
Sum of electronic and thermal Enthalpies -404.729683 Eh
Sum of electronic and thermal Free Energies -404.776656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 0.5358 -0.9802 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2398 -58.0125 -62.3713 2.9211 -2.9152 -1.2488

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