GENERAL INFO

Title: 000068010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: -643.786293330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5629 0.0547 -0.0825 3.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7085 -56.4782 -66.2380 0.3987 0.1041 -0.9006

JOB |

Energies

Energy Value Units
SCF Done: -643.786317515 Eh
Zero-point correction 0.105527 Eh
Thermal correction to Energy 0.114770 Eh
Thermal correction to Enthalpy 0.115714 Eh
Thermal correction to Gibbs Free Energy 0.069595 Eh
Sum of electronic and zero-point Energies -643.680791 Eh
Sum of electronic and thermal Energies -643.671548 Eh
Sum of electronic and thermal Enthalpies -643.670604 Eh
Sum of electronic and thermal Free Energies -643.716722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5599 -0.1729 0.0017 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3572 -56.4308 -66.3241 -0.5438 0.0095 -0.0033

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