GENERAL INFO

Title: 000184385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 F 1 O 1
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: -868.898064702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 -1.2672 0.4545 1.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3834 -121.3073 -118.0521 -2.8147 0.1724 1.4334

JOB |

Energies

Energy Value Units
SCF Done: -868.898045701 Eh
Zero-point correction 0.277841 Eh
Thermal correction to Energy 0.293452 Eh
Thermal correction to Enthalpy 0.294396 Eh
Thermal correction to Gibbs Free Energy 0.234880 Eh
Sum of electronic and zero-point Energies -868.620204 Eh
Sum of electronic and thermal Energies -868.604594 Eh
Sum of electronic and thermal Enthalpies -868.603649 Eh
Sum of electronic and thermal Free Energies -868.663166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2208 1.2664 0.4733 1.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2974 -121.3699 -118.1222 -2.1250 -0.3273 -1.5128

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