GENERAL INFO

Title: 000050605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 3
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: -878.394400286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0595 6.7829 0.0001 7.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9046 -101.5146 -119.8999 10.5221 0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -878.394398987 Eh
Zero-point correction 0.220608 Eh
Thermal correction to Energy 0.235288 Eh
Thermal correction to Enthalpy 0.236232 Eh
Thermal correction to Gibbs Free Energy 0.179553 Eh
Sum of electronic and zero-point Energies -878.173791 Eh
Sum of electronic and thermal Energies -878.159111 Eh
Sum of electronic and thermal Enthalpies -878.158167 Eh
Sum of electronic and thermal Free Energies -878.214846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1700 -6.7484 -0.0001 7.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1537 -101.4892 -119.8993 -10.5722 -0.0018 0.0003

Report data Creative Commons License
This HTML file Creative Commons License