GENERAL INFO

Title: 000149172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2
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: -686.219230674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8412 0.3766 0.0000 0.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9017 -84.9769 -105.1901 -3.2930 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -686.219228982 Eh
Zero-point correction 0.208566 Eh
Thermal correction to Energy 0.220012 Eh
Thermal correction to Enthalpy 0.220956 Eh
Thermal correction to Gibbs Free Energy 0.171205 Eh
Sum of electronic and zero-point Energies -686.010662 Eh
Sum of electronic and thermal Energies -685.999217 Eh
Sum of electronic and thermal Enthalpies -685.998273 Eh
Sum of electronic and thermal Free Energies -686.048024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8400 0.3793 0.0000 0.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9185 -84.9474 -105.1901 3.3194 0.0001 0.0006

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