GENERAL INFO

Title: 000069168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -632.091362173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3896 2.0954 -0.0004 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3196 -90.0998 -90.9306 -8.3979 0.0011 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -632.091362844 Eh
Zero-point correction 0.211965 Eh
Thermal correction to Energy 0.222877 Eh
Thermal correction to Enthalpy 0.223821 Eh
Thermal correction to Gibbs Free Energy 0.174598 Eh
Sum of electronic and zero-point Energies -631.879398 Eh
Sum of electronic and thermal Energies -631.868486 Eh
Sum of electronic and thermal Enthalpies -631.867542 Eh
Sum of electronic and thermal Free Energies -631.916765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 -2.0986 0.0013 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3242 -90.1963 -90.9307 8.4341 -0.0045 0.0053

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