GENERAL INFO

Title: 000075528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49000
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: -479.878756360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0598 1.8442 -0.0313 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3574 -65.7682 -74.7768 -4.0031 0.1472 -0.1949

JOB |

Energies

Energy Value Units
SCF Done: -479.878745940 Eh
Zero-point correction 0.187329 Eh
Thermal correction to Energy 0.197698 Eh
Thermal correction to Enthalpy 0.198642 Eh
Thermal correction to Gibbs Free Energy 0.151624 Eh
Sum of electronic and zero-point Energies -479.691417 Eh
Sum of electronic and thermal Energies -479.681048 Eh
Sum of electronic and thermal Enthalpies -479.680104 Eh
Sum of electronic and thermal Free Energies -479.727122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1338 -1.7999 0.0014 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8536 -65.3447 -74.7817 4.3135 -0.0003 0.0021

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