GENERAL INFO

Title: 000029660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.048154667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 0.0529 0.5089 1.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2116 -82.9293 -104.8278 0.9713 -0.8273 0.1192

JOB |

Energies

Energy Value Units
SCF Done: -654.048157526 Eh
Zero-point correction 0.229020 Eh
Thermal correction to Energy 0.241064 Eh
Thermal correction to Enthalpy 0.242008 Eh
Thermal correction to Gibbs Free Energy 0.191266 Eh
Sum of electronic and zero-point Energies -653.819138 Eh
Sum of electronic and thermal Energies -653.807094 Eh
Sum of electronic and thermal Enthalpies -653.806150 Eh
Sum of electronic and thermal Free Energies -653.856891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3304 -0.0295 0.5150 1.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1818 -82.9643 -104.8338 1.0319 0.7498 -0.2271

Report data Creative Commons License
This HTML file Creative Commons License