GENERAL INFO

Title: 000261400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FO2
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: -826.255933530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8820 2.5334 1.5528 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2536 -107.7825 -106.5183 -13.7191 -0.2316 -2.2853

JOB |

Energies

Energy Value Units
SCF Done: -826.255931147 Eh
Zero-point correction 0.195479 Eh
Thermal correction to Energy 0.209108 Eh
Thermal correction to Enthalpy 0.210052 Eh
Thermal correction to Gibbs Free Energy 0.154261 Eh
Sum of electronic and zero-point Energies -826.060452 Eh
Sum of electronic and thermal Energies -826.046823 Eh
Sum of electronic and thermal Enthalpies -826.045879 Eh
Sum of electronic and thermal Free Energies -826.101670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9160 -2.4807 -1.5745 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7856 -107.3950 -106.4582 14.2767 0.2249 -2.2691

Report data Creative Commons License
This HTML file Creative Commons License