GENERAL INFO

Title: 000076310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48882
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: -403.752830337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5156 -1.1129 -0.5119 1.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2001 -55.7326 -61.0672 -5.4144 -2.3682 -0.7144

JOB |

Energies

Energy Value Units
SCF Done: -403.752832318 Eh
Zero-point correction 0.177764 Eh
Thermal correction to Energy 0.186210 Eh
Thermal correction to Enthalpy 0.187154 Eh
Thermal correction to Gibbs Free Energy 0.144862 Eh
Sum of electronic and zero-point Energies -403.575068 Eh
Sum of electronic and thermal Energies -403.566623 Eh
Sum of electronic and thermal Enthalpies -403.565678 Eh
Sum of electronic and thermal Free Energies -403.607970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 1.1048 0.5115 1.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1466 -55.8763 -61.1478 5.2655 2.2648 -0.8015

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