GENERAL INFO

Title: 000189980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 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: -978.231858042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 -0.6836 0.1217 0.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5000 -124.9172 -153.7232 3.3300 -0.4425 1.9394

JOB |

Energies

Energy Value Units
SCF Done: -978.231853858 Eh
Zero-point correction 0.333968 Eh
Thermal correction to Energy 0.352094 Eh
Thermal correction to Enthalpy 0.353038 Eh
Thermal correction to Gibbs Free Energy 0.286878 Eh
Sum of electronic and zero-point Energies -977.897886 Eh
Sum of electronic and thermal Energies -977.879760 Eh
Sum of electronic and thermal Enthalpies -977.878816 Eh
Sum of electronic and thermal Free Energies -977.944976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.6811 -0.1322 0.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4677 -124.8805 -153.7811 -3.3248 0.3995 1.4948

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