GENERAL INFO

Title: 000034222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21386
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: -479.878870068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2598 -2.0141 0.0004 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0122 -67.5898 -74.7860 0.9035 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -479.878918468 Eh
Zero-point correction 0.187690 Eh
Thermal correction to Energy 0.197860 Eh
Thermal correction to Enthalpy 0.198804 Eh
Thermal correction to Gibbs Free Energy 0.152498 Eh
Sum of electronic and zero-point Energies -479.691228 Eh
Sum of electronic and thermal Energies -479.681058 Eh
Sum of electronic and thermal Enthalpies -479.680114 Eh
Sum of electronic and thermal Free Energies -479.726420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5407 1.8083 0.0004 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4650 -67.1845 -74.7880 2.1286 0.0007 -0.0003

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