GENERAL INFO

Title: 000142241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76541
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: -403.692276674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 -1.5860 -0.2778 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6248 -56.8779 -62.1270 3.1637 0.0823 -0.2707

JOB |

Energies

Energy Value Units
SCF Done: -403.692276122 Eh
Zero-point correction 0.174031 Eh
Thermal correction to Energy 0.181786 Eh
Thermal correction to Enthalpy 0.182730 Eh
Thermal correction to Gibbs Free Energy 0.141622 Eh
Sum of electronic and zero-point Energies -403.518246 Eh
Sum of electronic and thermal Energies -403.510490 Eh
Sum of electronic and thermal Enthalpies -403.509546 Eh
Sum of electronic and thermal Free Energies -403.550654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 -1.5830 0.2772 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6835 -56.9175 -62.1261 -3.2279 0.0954 0.2747

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