GENERAL INFO

Title: 000007681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4194
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: -404.924001820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 0.5386 0.3498 1.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3623 -60.8568 -60.2759 0.4555 -1.4781 2.6182

JOB |

Energies

Energy Value Units
SCF Done: -404.924041551 Eh
Zero-point correction 0.197621 Eh
Thermal correction to Energy 0.207581 Eh
Thermal correction to Enthalpy 0.208525 Eh
Thermal correction to Gibbs Free Energy 0.162064 Eh
Sum of electronic and zero-point Energies -404.726420 Eh
Sum of electronic and thermal Energies -404.716461 Eh
Sum of electronic and thermal Enthalpies -404.715517 Eh
Sum of electronic and thermal Free Energies -404.761978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7861 0.6582 0.2099 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6869 -57.9052 -63.2235 0.9339 -1.2627 0.1929

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