GENERAL INFO

Title: 000258908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO
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: -822.639912184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0976 3.0380 -0.0085 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3770 -94.6591 -122.4790 -8.1816 -0.0968 -0.4365

JOB |

Energies

Energy Value Units
SCF Done: -822.639914256 Eh
Zero-point correction 0.256186 Eh
Thermal correction to Energy 0.271807 Eh
Thermal correction to Enthalpy 0.272752 Eh
Thermal correction to Gibbs Free Energy 0.213267 Eh
Sum of electronic and zero-point Energies -822.383728 Eh
Sum of electronic and thermal Energies -822.368107 Eh
Sum of electronic and thermal Enthalpies -822.367163 Eh
Sum of electronic and thermal Free Energies -822.426648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1074 3.0215 0.0002 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6109 -94.8390 -122.4838 -7.9952 0.0037 -0.0024

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