GENERAL INFO

Title: 000007106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3079
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: -555.997815223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7789 0.0012 0.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4829 -67.2179 -88.9668 0.0000 0.0000 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -555.997815223 Eh
Zero-point correction 0.201743 Eh
Thermal correction to Energy 0.212107 Eh
Thermal correction to Enthalpy 0.213051 Eh
Thermal correction to Gibbs Free Energy 0.164488 Eh
Sum of electronic and zero-point Energies -555.796072 Eh
Sum of electronic and thermal Energies -555.785708 Eh
Sum of electronic and thermal Enthalpies -555.784764 Eh
Sum of electronic and thermal Free Energies -555.833327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7789 0.0012 0.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4828 -67.2132 -88.9668 0.0000 0.0000 -0.0033

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