GENERAL INFO

Title: 000242936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148102
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: -441.749427252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 -1.1286 0.9365 1.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3946 -64.5937 -66.2115 -0.9705 0.2087 -3.9685

JOB |

Energies

Energy Value Units
SCF Done: -441.749429706 Eh
Zero-point correction 0.180680 Eh
Thermal correction to Energy 0.190454 Eh
Thermal correction to Enthalpy 0.191398 Eh
Thermal correction to Gibbs Free Energy 0.144058 Eh
Sum of electronic and zero-point Energies -441.568750 Eh
Sum of electronic and thermal Energies -441.558976 Eh
Sum of electronic and thermal Enthalpies -441.558031 Eh
Sum of electronic and thermal Free Energies -441.605372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4825 1.4504 0.0189 1.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4462 -61.3283 -69.4653 -0.4093 0.0033 -0.0184

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