GENERAL INFO

Title: 000263593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5F3O
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: -872.135051811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4977 4.0604 0.0004 4.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3978 -103.6948 -95.3759 -3.2452 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -872.135055349 Eh
Zero-point correction 0.141181 Eh
Thermal correction to Energy 0.153768 Eh
Thermal correction to Enthalpy 0.154713 Eh
Thermal correction to Gibbs Free Energy 0.102082 Eh
Sum of electronic and zero-point Energies -871.993875 Eh
Sum of electronic and thermal Energies -871.981287 Eh
Sum of electronic and thermal Enthalpies -871.980343 Eh
Sum of electronic and thermal Free Energies -872.032974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4799 4.0669 0.0004 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4085 -103.6587 -95.3759 -3.3423 -0.0002 -0.0008

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