GENERAL INFO

Title: 000022817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -556.002937630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3109 -2.2526 -0.0043 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0619 -66.8475 -89.0142 -5.6629 -0.0152 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -556.002931484 Eh
Zero-point correction 0.200968 Eh
Thermal correction to Energy 0.211748 Eh
Thermal correction to Enthalpy 0.212692 Eh
Thermal correction to Gibbs Free Energy 0.165082 Eh
Sum of electronic and zero-point Energies -555.801963 Eh
Sum of electronic and thermal Energies -555.791183 Eh
Sum of electronic and thermal Enthalpies -555.790239 Eh
Sum of electronic and thermal Free Energies -555.837850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3668 -2.2190 0.0043 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9094 -67.3300 -89.0140 5.4932 -0.0154 -0.0122

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