GENERAL INFO

Title: 000021106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -828.668868637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -1.0720 0.2020 1.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1098 -102.4865 -105.3431 3.4794 8.8183 0.2791

JOB |

Energies

Energy Value Units
SCF Done: -828.668893704 Eh
Zero-point correction 0.238879 Eh
Thermal correction to Energy 0.254838 Eh
Thermal correction to Enthalpy 0.255782 Eh
Thermal correction to Gibbs Free Energy 0.193775 Eh
Sum of electronic and zero-point Energies -828.430015 Eh
Sum of electronic and thermal Energies -828.414055 Eh
Sum of electronic and thermal Enthalpies -828.413111 Eh
Sum of electronic and thermal Free Energies -828.475119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9397 -0.6023 0.9288 1.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1952 -102.6462 -103.9168 10.0837 3.3666 -1.0143

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