GENERAL INFO

Title: 000021101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -789.416174004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 -0.9658 0.4250 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2494 -95.9239 -99.9960 3.7157 7.9463 0.6686

JOB |

Energies

Energy Value Units
SCF Done: -789.416143277 Eh
Zero-point correction 0.211249 Eh
Thermal correction to Energy 0.225738 Eh
Thermal correction to Enthalpy 0.226682 Eh
Thermal correction to Gibbs Free Energy 0.166793 Eh
Sum of electronic and zero-point Energies -789.204894 Eh
Sum of electronic and thermal Energies -789.190405 Eh
Sum of electronic and thermal Enthalpies -789.189461 Eh
Sum of electronic and thermal Free Energies -789.249350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -0.3645 0.9978 1.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5317 -96.2639 -98.2526 9.8689 2.6134 -1.7515

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