GENERAL INFO

Title: 000236329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FO
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: -714.249633995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4122 -1.5157 1.9904 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7309 -86.5080 -98.0887 -5.0317 -8.9078 -5.2343

JOB |

Energies

Energy Value Units
SCF Done: -714.249680669 Eh
Zero-point correction 0.207228 Eh
Thermal correction to Energy 0.220475 Eh
Thermal correction to Enthalpy 0.221419 Eh
Thermal correction to Gibbs Free Energy 0.164873 Eh
Sum of electronic and zero-point Energies -714.042453 Eh
Sum of electronic and thermal Energies -714.029206 Eh
Sum of electronic and thermal Enthalpies -714.028262 Eh
Sum of electronic and thermal Free Energies -714.084808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9560 -2.2832 1.7431 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1299 -95.0964 -86.4503 -9.6359 -5.7060 -3.8009

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