GENERAL INFO

Title: 000242257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FO3
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: -902.612667304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6265 -2.1783 1.4959 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5988 -103.0454 -105.5185 -3.5359 -5.6497 9.3259

JOB |

Energies

Energy Value Units
SCF Done: -902.612687612 Eh
Zero-point correction 0.219008 Eh
Thermal correction to Energy 0.236011 Eh
Thermal correction to Enthalpy 0.236955 Eh
Thermal correction to Gibbs Free Energy 0.170952 Eh
Sum of electronic and zero-point Energies -902.393680 Eh
Sum of electronic and thermal Energies -902.376677 Eh
Sum of electronic and thermal Enthalpies -902.375732 Eh
Sum of electronic and thermal Free Energies -902.441736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 1.1076 2.4070 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5643 -99.6911 -113.7686 -2.3197 -0.0072 -4.9631

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