GENERAL INFO

Title: 000272426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N
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: -479.854918526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8240 -0.0002 -0.0548 1.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1612 -61.2882 -77.9849 0.0008 0.2000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -479.854918558 Eh
Zero-point correction 0.187306 Eh
Thermal correction to Energy 0.196783 Eh
Thermal correction to Enthalpy 0.197728 Eh
Thermal correction to Gibbs Free Energy 0.151862 Eh
Sum of electronic and zero-point Energies -479.667613 Eh
Sum of electronic and thermal Energies -479.658135 Eh
Sum of electronic and thermal Enthalpies -479.657191 Eh
Sum of electronic and thermal Free Energies -479.703057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 -0.0002 0.0572 1.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4022 -61.2882 -77.9841 -0.0008 0.2176 -0.0002

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