GENERAL INFO

Title: 000176586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -789.548766189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9591 0.2432 0.3540 1.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6729 -83.9151 -95.5953 3.1681 -4.2038 10.1188

JOB |

Energies

Energy Value Units
SCF Done: -789.548712371 Eh
Zero-point correction 0.226794 Eh
Thermal correction to Energy 0.239962 Eh
Thermal correction to Enthalpy 0.240906 Eh
Thermal correction to Gibbs Free Energy 0.184996 Eh
Sum of electronic and zero-point Energies -789.321918 Eh
Sum of electronic and thermal Energies -789.308750 Eh
Sum of electronic and thermal Enthalpies -789.307806 Eh
Sum of electronic and thermal Free Energies -789.363716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9682 -0.2661 -0.3099 1.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4624 -81.0930 -98.3340 -2.1527 4.8257 7.8838

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