GENERAL INFO

Title: 000072920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45309
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: -709.400483668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5070 -0.0246 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8523 -86.5006 -113.4241 0.0103 -0.0578 1.7853

JOB |

Energies

Energy Value Units
SCF Done: -709.400478744 Eh
Zero-point correction 0.245741 Eh
Thermal correction to Energy 0.257759 Eh
Thermal correction to Enthalpy 0.258703 Eh
Thermal correction to Gibbs Free Energy 0.207211 Eh
Sum of electronic and zero-point Energies -709.154738 Eh
Sum of electronic and thermal Energies -709.142720 Eh
Sum of electronic and thermal Enthalpies -709.141776 Eh
Sum of electronic and thermal Free Energies -709.193268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.5063 -0.0474 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8520 -86.3905 -113.5322 -0.0079 0.0655 0.4881

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