GENERAL INFO

Title: 000024054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14
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: -617.247695033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 -0.5992 -0.0665 0.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5281 -87.3279 -94.0102 -3.1103 2.1126 4.3546

JOB |

Energies

Energy Value Units
SCF Done: -617.247687177 Eh
Zero-point correction 0.246714 Eh
Thermal correction to Energy 0.259025 Eh
Thermal correction to Enthalpy 0.259969 Eh
Thermal correction to Gibbs Free Energy 0.207895 Eh
Sum of electronic and zero-point Energies -617.000973 Eh
Sum of electronic and thermal Energies -616.988662 Eh
Sum of electronic and thermal Enthalpies -616.987718 Eh
Sum of electronic and thermal Free Energies -617.039792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 0.5886 0.0925 0.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2139 -85.6079 -96.0958 -2.2337 -2.2571 -2.0070

Report data Creative Commons License
This HTML file Creative Commons License