GENERAL INFO

Title: 000049725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.661544434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8133 0.2980 0.0267 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4705 -98.5946 -123.1895 -3.1785 1.4061 0.0430

JOB |

Energies

Energy Value Units
SCF Done: -843.661533717 Eh
Zero-point correction 0.266528 Eh
Thermal correction to Energy 0.282175 Eh
Thermal correction to Enthalpy 0.283119 Eh
Thermal correction to Gibbs Free Energy 0.223963 Eh
Sum of electronic and zero-point Energies -843.395006 Eh
Sum of electronic and thermal Energies -843.379359 Eh
Sum of electronic and thermal Enthalpies -843.378414 Eh
Sum of electronic and thermal Free Energies -843.437571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8147 -0.2743 0.0464 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5457 -98.5649 -123.1632 -2.9523 -1.3162 -0.6576

Report data Creative Commons License
This HTML file Creative Commons License