GENERAL INFO

Title: 000007224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4611
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: -402.574050288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1909 1.6126 -0.0002 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6702 -49.6703 -64.6132 -2.5147 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -402.574050456 Eh
Zero-point correction 0.154890 Eh
Thermal correction to Energy 0.162996 Eh
Thermal correction to Enthalpy 0.163940 Eh
Thermal correction to Gibbs Free Energy 0.122269 Eh
Sum of electronic and zero-point Energies -402.419160 Eh
Sum of electronic and thermal Energies -402.411054 Eh
Sum of electronic and thermal Enthalpies -402.410110 Eh
Sum of electronic and thermal Free Energies -402.451782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2054 -1.5927 0.0002 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0020 -49.7861 -64.6132 2.3294 -0.0007 0.0001

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