GENERAL INFO

Title: 000193189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 O 3
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: -941.840220855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4735 -1.4681 1.2130 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3766 -114.9417 -117.6373 -2.4770 9.8665 5.5002

JOB |

Energies

Energy Value Units
SCF Done: -941.840170067 Eh
Zero-point correction 0.247435 Eh
Thermal correction to Energy 0.265376 Eh
Thermal correction to Enthalpy 0.266320 Eh
Thermal correction to Gibbs Free Energy 0.198111 Eh
Sum of electronic and zero-point Energies -941.592735 Eh
Sum of electronic and thermal Energies -941.574794 Eh
Sum of electronic and thermal Enthalpies -941.573850 Eh
Sum of electronic and thermal Free Energies -941.642059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4909 1.1282 -1.5288 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6917 -112.3909 -119.8802 -0.4515 -10.6446 4.3439

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