GENERAL INFO

Title: 000101037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -714.252792894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -1.7137 2.4048 3.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1865 -93.4010 -94.2352 3.8692 0.8484 -1.0481

JOB |

Energies

Energy Value Units
SCF Done: -714.252793659 Eh
Zero-point correction 0.206134 Eh
Thermal correction to Energy 0.219946 Eh
Thermal correction to Enthalpy 0.220890 Eh
Thermal correction to Gibbs Free Energy 0.164363 Eh
Sum of electronic and zero-point Energies -714.046660 Eh
Sum of electronic and thermal Energies -714.032848 Eh
Sum of electronic and thermal Enthalpies -714.031903 Eh
Sum of electronic and thermal Free Energies -714.088431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3739 -1.9937 2.1940 3.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7302 -94.6787 -94.0862 -0.7920 1.3946 -0.6817

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