GENERAL INFO

Title: 000068525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43422
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: -403.721388609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 -0.3870 0.2494 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3212 -54.7493 -64.0400 -0.9254 0.5901 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -403.721391200 Eh
Zero-point correction 0.175104 Eh
Thermal correction to Energy 0.184750 Eh
Thermal correction to Enthalpy 0.185694 Eh
Thermal correction to Gibbs Free Energy 0.139449 Eh
Sum of electronic and zero-point Energies -403.546287 Eh
Sum of electronic and thermal Energies -403.536642 Eh
Sum of electronic and thermal Enthalpies -403.535697 Eh
Sum of electronic and thermal Free Energies -403.581942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9859 -0.3882 -0.2115 2.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6912 -54.7683 -64.0345 0.9119 0.4202 -0.4180

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