GENERAL INFO

Title: 000277150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FO3
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: -981.051043318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4913 2.6748 0.3853 5.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5874 -118.4595 -124.0308 -5.7773 -4.1705 -2.3037

JOB |

Energies

Energy Value Units
SCF Done: -981.051074862 Eh
Zero-point correction 0.274255 Eh
Thermal correction to Energy 0.294182 Eh
Thermal correction to Enthalpy 0.295126 Eh
Thermal correction to Gibbs Free Energy 0.222938 Eh
Sum of electronic and zero-point Energies -980.776820 Eh
Sum of electronic and thermal Energies -980.756893 Eh
Sum of electronic and thermal Enthalpies -980.755948 Eh
Sum of electronic and thermal Free Energies -980.828137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5587 2.5858 0.1014 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9339 -119.7228 -123.1581 -5.9260 -3.4684 -2.9072

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