GENERAL INFO

Title: 000006736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3399
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: -402.571450424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 1.7348 -0.0002 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6178 -46.7044 -64.6429 -1.2211 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -402.571472833 Eh
Zero-point correction 0.155028 Eh
Thermal correction to Energy 0.163099 Eh
Thermal correction to Enthalpy 0.164043 Eh
Thermal correction to Gibbs Free Energy 0.122545 Eh
Sum of electronic and zero-point Energies -402.416445 Eh
Sum of electronic and thermal Energies -402.408374 Eh
Sum of electronic and thermal Enthalpies -402.407430 Eh
Sum of electronic and thermal Free Energies -402.448928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 1.7956 0.0002 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8523 -46.5440 -64.6426 0.7594 0.0002 0.0002

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