GENERAL INFO

Title: 000220587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
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: -403.728693967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 1.7470 -0.1775 2.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2923 -51.6208 -65.8143 -2.5855 -0.6591 0.6460

JOB |

Energies

Energy Value Units
SCF Done: -403.728664019 Eh
Zero-point correction 0.175086 Eh
Thermal correction to Energy 0.184841 Eh
Thermal correction to Enthalpy 0.185786 Eh
Thermal correction to Gibbs Free Energy 0.140456 Eh
Sum of electronic and zero-point Energies -403.553578 Eh
Sum of electronic and thermal Energies -403.543823 Eh
Sum of electronic and thermal Enthalpies -403.542878 Eh
Sum of electronic and thermal Free Energies -403.588208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 -1.5885 0.2243 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8750 -52.4229 -65.8265 2.4066 0.2477 0.4517

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