GENERAL INFO

Title: 000077152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 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: -864.546462951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7934 -4.1221 -2.9662 5.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8407 -102.4962 -107.1836 16.8133 8.0296 -3.4880

JOB |

Energies

Energy Value Units
SCF Done: -864.546420935 Eh
Zero-point correction 0.214433 Eh
Thermal correction to Energy 0.229716 Eh
Thermal correction to Enthalpy 0.230661 Eh
Thermal correction to Gibbs Free Energy 0.171215 Eh
Sum of electronic and zero-point Energies -864.331988 Eh
Sum of electronic and thermal Energies -864.316705 Eh
Sum of electronic and thermal Enthalpies -864.315760 Eh
Sum of electronic and thermal Free Energies -864.375206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3425 -5.1419 0.8765 5.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1602 -103.0441 -103.4796 -18.6618 0.0251 3.3168

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