GENERAL INFO

Title: 000244229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F2O
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: -851.456955859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1767 1.6573 -0.2621 2.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9284 -98.3350 -107.2914 -3.4715 0.8513 -1.4401

JOB |

Energies

Energy Value Units
SCF Done: -851.456941481 Eh
Zero-point correction 0.203868 Eh
Thermal correction to Energy 0.218983 Eh
Thermal correction to Enthalpy 0.219927 Eh
Thermal correction to Gibbs Free Energy 0.158152 Eh
Sum of electronic and zero-point Energies -851.253074 Eh
Sum of electronic and thermal Energies -851.237959 Eh
Sum of electronic and thermal Enthalpies -851.237015 Eh
Sum of electronic and thermal Free Energies -851.298789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 -1.6798 0.0000 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9270 -98.1758 -107.5126 -3.6110 -0.2555 0.0597

Report data Creative Commons License
This HTML file Creative Commons License