GENERAL INFO

Title: 000088644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56339
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: -479.877561568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -2.3255 0.0007 2.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2616 -68.2902 -74.8374 -4.8274 -0.0029 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -479.877560676 Eh
Zero-point correction 0.187546 Eh
Thermal correction to Energy 0.197663 Eh
Thermal correction to Enthalpy 0.198607 Eh
Thermal correction to Gibbs Free Energy 0.152434 Eh
Sum of electronic and zero-point Energies -479.690014 Eh
Sum of electronic and thermal Energies -479.679898 Eh
Sum of electronic and thermal Enthalpies -479.678954 Eh
Sum of electronic and thermal Free Energies -479.725127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 2.3348 0.0007 2.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5446 -68.4066 -74.8374 -5.0445 0.0025 -0.0008

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