GENERAL INFO

Title: 000187317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -841.263304115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1729 2.0910 0.2924 7.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9123 -92.2350 -119.2390 3.8763 0.5156 -1.3751

JOB |

Energies

Energy Value Units
SCF Done: -841.263283342 Eh
Zero-point correction 0.221876 Eh
Thermal correction to Energy 0.236329 Eh
Thermal correction to Enthalpy 0.237273 Eh
Thermal correction to Gibbs Free Energy 0.179175 Eh
Sum of electronic and zero-point Energies -841.041408 Eh
Sum of electronic and thermal Energies -841.026954 Eh
Sum of electronic and thermal Enthalpies -841.026010 Eh
Sum of electronic and thermal Free Energies -841.084109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0843 -2.3744 -0.2903 7.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0877 -92.5690 -119.2550 -5.1835 -0.4992 -1.2527

Report data Creative Commons License
This HTML file Creative Commons License