GENERAL INFO

Title: 000007523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -326.440742465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8811 1.8588 0.0239 2.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5757 -46.7703 -50.4268 1.2353 1.8359 1.1309

JOB |

Energies

Energy Value Units
SCF Done: -326.440744697 Eh
Zero-point correction 0.142217 Eh
Thermal correction to Energy 0.149585 Eh
Thermal correction to Enthalpy 0.150529 Eh
Thermal correction to Gibbs Free Energy 0.109821 Eh
Sum of electronic and zero-point Energies -326.298528 Eh
Sum of electronic and thermal Energies -326.291160 Eh
Sum of electronic and thermal Enthalpies -326.290216 Eh
Sum of electronic and thermal Free Energies -326.330923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9498 1.7879 0.3637 2.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4808 -46.4677 -50.7590 -1.5972 1.5291 -0.4299

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