GENERAL INFO

Title: 000070275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47234
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: -402.569614375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 2.3869 0.0033 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5417 -48.4351 -64.6245 1.6736 -0.0002 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -402.569616624 Eh
Zero-point correction 0.154670 Eh
Thermal correction to Energy 0.162044 Eh
Thermal correction to Enthalpy 0.162988 Eh
Thermal correction to Gibbs Free Energy 0.122929 Eh
Sum of electronic and zero-point Energies -402.414947 Eh
Sum of electronic and thermal Energies -402.407573 Eh
Sum of electronic and thermal Enthalpies -402.406629 Eh
Sum of electronic and thermal Free Energies -402.446688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2780 -2.4279 0.0033 2.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8293 -48.4662 -64.6239 1.3896 0.0005 -0.0045

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