GENERAL INFO

Title: 000015101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8949
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: -479.881326863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 1.4962 -0.0001 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4849 -65.0793 -74.8160 -2.1336 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -479.881330958 Eh
Zero-point correction 0.187211 Eh
Thermal correction to Energy 0.197582 Eh
Thermal correction to Enthalpy 0.198526 Eh
Thermal correction to Gibbs Free Energy 0.151435 Eh
Sum of electronic and zero-point Energies -479.694120 Eh
Sum of electronic and thermal Energies -479.683749 Eh
Sum of electronic and thermal Enthalpies -479.682805 Eh
Sum of electronic and thermal Free Energies -479.729896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2705 -1.5013 0.0001 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5822 -64.8262 -74.8159 2.1887 0.0008 0.0005

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