GENERAL INFO

Title: 000178545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -709.439994585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5706 2.7400 0.0188 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8698 -81.6625 -113.2589 4.6296 0.0333 0.1681

JOB |

Energies

Energy Value Units
SCF Done: -709.440001063 Eh
Zero-point correction 0.247295 Eh
Thermal correction to Energy 0.260942 Eh
Thermal correction to Enthalpy 0.261886 Eh
Thermal correction to Gibbs Free Energy 0.208060 Eh
Sum of electronic and zero-point Energies -709.192706 Eh
Sum of electronic and thermal Energies -709.179059 Eh
Sum of electronic and thermal Enthalpies -709.178115 Eh
Sum of electronic and thermal Free Energies -709.231941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 -2.5826 0.0075 3.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1390 -82.9836 -113.2583 5.0305 -0.0116 -0.0165

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