GENERAL INFO

Title: 000011948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -655.320118960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 0.0740 0.0981 0.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2049 -96.1849 -95.0622 -4.8962 -0.9539 -2.3269

JOB |

Energies

Energy Value Units
SCF Done: -655.320128083 Eh
Zero-point correction 0.252403 Eh
Thermal correction to Energy 0.265497 Eh
Thermal correction to Enthalpy 0.266441 Eh
Thermal correction to Gibbs Free Energy 0.210797 Eh
Sum of electronic and zero-point Energies -655.067725 Eh
Sum of electronic and thermal Energies -655.054631 Eh
Sum of electronic and thermal Enthalpies -655.053687 Eh
Sum of electronic and thermal Free Energies -655.109331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 -0.0639 -0.1013 0.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5566 -93.6039 -98.2949 1.0587 -4.4194 -0.7621

Report data Creative Commons License
This HTML file Creative Commons License