GENERAL INFO

Title: 000031155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20362
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: -402.537589987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8811 0.0944 2.4855 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2764 -52.1145 -61.0928 0.9702 10.2979 1.3410

JOB |

Energies

Energy Value Units
SCF Done: -402.537589818 Eh
Zero-point correction 0.152107 Eh
Thermal correction to Energy 0.161352 Eh
Thermal correction to Enthalpy 0.162296 Eh
Thermal correction to Gibbs Free Energy 0.117356 Eh
Sum of electronic and zero-point Energies -402.385483 Eh
Sum of electronic and thermal Energies -402.376238 Eh
Sum of electronic and thermal Enthalpies -402.375294 Eh
Sum of electronic and thermal Free Energies -402.420234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 -0.0434 2.6148 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4194 -51.5161 -62.8214 -0.1816 -10.4489 -1.6606

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