GENERAL INFO

Title: 000117538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -403.759103069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8286 -1.8977 0.0282 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0529 -59.0518 -60.8897 2.2846 0.4587 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -403.759105008 Eh
Zero-point correction 0.176560 Eh
Thermal correction to Energy 0.184509 Eh
Thermal correction to Enthalpy 0.185453 Eh
Thermal correction to Gibbs Free Energy 0.143925 Eh
Sum of electronic and zero-point Energies -403.582545 Eh
Sum of electronic and thermal Energies -403.574596 Eh
Sum of electronic and thermal Enthalpies -403.573652 Eh
Sum of electronic and thermal Free Energies -403.615180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 1.8902 -0.0254 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1169 -58.9703 -60.8866 -2.3588 -0.4942 0.0221

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