GENERAL INFO

Title: 000124830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 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: -982.061772159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2299 -4.8835 -0.8382 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5120 -118.2545 -132.1542 18.2930 1.3783 1.0514

JOB |

Energies

Energy Value Units
SCF Done: -982.061774043 Eh
Zero-point correction 0.285543 Eh
Thermal correction to Energy 0.303812 Eh
Thermal correction to Enthalpy 0.304756 Eh
Thermal correction to Gibbs Free Energy 0.239805 Eh
Sum of electronic and zero-point Energies -981.776231 Eh
Sum of electronic and thermal Energies -981.757962 Eh
Sum of electronic and thermal Enthalpies -981.757018 Eh
Sum of electronic and thermal Free Energies -981.821969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2334 4.8863 -0.8127 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8954 -118.3777 -132.1368 17.6353 -1.1988 -1.0867

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