GENERAL INFO

Title: 000081331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -404.110961530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4725 -1.4880 0.1230 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7853 -38.8492 -61.2424 1.7371 -0.2140 -0.6136

JOB |

Energies

Energy Value Units
SCF Done: -404.110963695 Eh
Zero-point correction 0.187261 Eh
Thermal correction to Energy 0.197578 Eh
Thermal correction to Enthalpy 0.198522 Eh
Thermal correction to Gibbs Free Energy 0.150332 Eh
Sum of electronic and zero-point Energies -403.923703 Eh
Sum of electronic and thermal Energies -403.913386 Eh
Sum of electronic and thermal Enthalpies -403.912442 Eh
Sum of electronic and thermal Free Energies -403.960632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1248 1.1877 -0.0042 2.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1046 -39.0149 -61.2606 1.4290 0.0462 0.0979

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