GENERAL INFO

Title: 000252490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N
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: -440.556824248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0713 -1.9149 0.5910 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1870 -59.2842 -65.4716 -8.0316 -0.2655 0.5031

JOB |

Energies

Energy Value Units
SCF Done: -440.556821830 Eh
Zero-point correction 0.158435 Eh
Thermal correction to Energy 0.167864 Eh
Thermal correction to Enthalpy 0.168809 Eh
Thermal correction to Gibbs Free Energy 0.122249 Eh
Sum of electronic and zero-point Energies -440.398386 Eh
Sum of electronic and thermal Energies -440.388957 Eh
Sum of electronic and thermal Enthalpies -440.388013 Eh
Sum of electronic and thermal Free Energies -440.434573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0820 1.9044 -0.5498 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4189 -59.3568 -65.4866 8.1776 0.4193 0.3141

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