GENERAL INFO

Title: 000261719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FO
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: -791.501147874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3833 4.6822 1.7935 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3025 -122.7644 -91.2139 -3.0049 -2.2461 -1.8122

JOB |

Energies

Energy Value Units
SCF Done: -791.501125798 Eh
Zero-point correction 0.239145 Eh
Thermal correction to Energy 0.254510 Eh
Thermal correction to Enthalpy 0.255454 Eh
Thermal correction to Gibbs Free Energy 0.194788 Eh
Sum of electronic and zero-point Energies -791.261981 Eh
Sum of electronic and thermal Energies -791.246616 Eh
Sum of electronic and thermal Enthalpies -791.245672 Eh
Sum of electronic and thermal Free Energies -791.306338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3515 -4.5752 2.0572 5.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2870 -121.4796 -91.8119 -3.2796 2.5992 3.6585

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