GENERAL INFO

Title: 000089718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -402.547832809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2998 -0.0005 0.1159 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2491 -49.6676 -61.4371 0.0017 0.1980 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -402.547832896 Eh
Zero-point correction 0.151134 Eh
Thermal correction to Energy 0.161124 Eh
Thermal correction to Enthalpy 0.162068 Eh
Thermal correction to Gibbs Free Energy 0.114661 Eh
Sum of electronic and zero-point Energies -402.396699 Eh
Sum of electronic and thermal Energies -402.386709 Eh
Sum of electronic and thermal Enthalpies -402.385765 Eh
Sum of electronic and thermal Free Energies -402.433172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2997 0.0003 0.1238 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6257 -49.6676 -61.4358 0.0006 -0.1816 -0.0001

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