GENERAL INFO

Title: 000259835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N
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: -441.828923000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6378 2.3087 -0.0041 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2395 -56.3115 -70.6716 1.1925 -0.0070 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -441.828921369 Eh
Zero-point correction 0.181671 Eh
Thermal correction to Energy 0.190884 Eh
Thermal correction to Enthalpy 0.191829 Eh
Thermal correction to Gibbs Free Energy 0.147539 Eh
Sum of electronic and zero-point Energies -441.647250 Eh
Sum of electronic and thermal Energies -441.638037 Eh
Sum of electronic and thermal Enthalpies -441.637093 Eh
Sum of electronic and thermal Free Energies -441.681382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5993 2.3356 0.0025 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4329 -56.6405 -70.6717 -0.9543 0.0023 0.0030

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