GENERAL INFO

Title: 000137505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70958
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: -479.875172739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 -0.5831 -0.0544 2.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8805 -60.9742 -77.8491 2.7603 0.6502 -0.4536

JOB |

Energies

Energy Value Units
SCF Done: -479.875178062 Eh
Zero-point correction 0.188900 Eh
Thermal correction to Energy 0.198985 Eh
Thermal correction to Enthalpy 0.199929 Eh
Thermal correction to Gibbs Free Energy 0.153619 Eh
Sum of electronic and zero-point Energies -479.686278 Eh
Sum of electronic and thermal Energies -479.676193 Eh
Sum of electronic and thermal Enthalpies -479.675249 Eh
Sum of electronic and thermal Free Energies -479.721559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 -0.5744 -0.0005 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5711 -60.9949 -77.8829 2.6009 0.0011 0.0034

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