GENERAL INFO

Title: 000142001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -479.826548616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6359 0.8070 0.0550 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5417 -62.3698 -73.7260 -3.2805 -1.1008 -0.4525

JOB |

Energies

Energy Value Units
SCF Done: -479.826556945 Eh
Zero-point correction 0.189315 Eh
Thermal correction to Energy 0.198491 Eh
Thermal correction to Enthalpy 0.199435 Eh
Thermal correction to Gibbs Free Energy 0.155590 Eh
Sum of electronic and zero-point Energies -479.637242 Eh
Sum of electronic and thermal Energies -479.628066 Eh
Sum of electronic and thermal Enthalpies -479.627122 Eh
Sum of electronic and thermal Free Energies -479.670966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6505 -0.7785 -0.0275 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4972 -62.4967 -73.7753 3.1237 0.7946 -0.4084

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