GENERAL INFO

Title: 000088637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 O 2
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: -967.074940143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7258 1.1154 -1.8471 2.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2790 -124.7843 -109.0382 -8.5152 2.4926 0.4553

JOB |

Energies

Energy Value Units
SCF Done: -967.074932039 Eh
Zero-point correction 0.258736 Eh
Thermal correction to Energy 0.276803 Eh
Thermal correction to Enthalpy 0.277747 Eh
Thermal correction to Gibbs Free Energy 0.208622 Eh
Sum of electronic and zero-point Energies -966.816196 Eh
Sum of electronic and thermal Energies -966.798129 Eh
Sum of electronic and thermal Enthalpies -966.797185 Eh
Sum of electronic and thermal Free Energies -966.866310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 -0.9494 1.9407 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0667 -125.2711 -109.0211 8.3215 -2.5243 1.3890

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