GENERAL INFO

Title: 000017502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11659
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: -479.877334393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 -2.2583 -0.0001 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5463 -65.6112 -74.7915 -3.3316 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -479.877332876 Eh
Zero-point correction 0.187662 Eh
Thermal correction to Energy 0.197835 Eh
Thermal correction to Enthalpy 0.198779 Eh
Thermal correction to Gibbs Free Energy 0.152493 Eh
Sum of electronic and zero-point Energies -479.689671 Eh
Sum of electronic and thermal Energies -479.679498 Eh
Sum of electronic and thermal Enthalpies -479.678554 Eh
Sum of electronic and thermal Free Energies -479.724839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 0.6511 0.0001 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5826 -59.6472 -74.7914 -0.3529 -0.0002 0.0000

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