GENERAL INFO

Title: 000009603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 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: -370.326585511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6136 0.0035 -0.0378 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4184 -39.9571 -49.6005 0.0092 -0.1591 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -370.326585581 Eh
Zero-point correction 0.117329 Eh
Thermal correction to Energy 0.124531 Eh
Thermal correction to Enthalpy 0.125475 Eh
Thermal correction to Gibbs Free Energy 0.085105 Eh
Sum of electronic and zero-point Energies -370.209256 Eh
Sum of electronic and thermal Energies -370.202054 Eh
Sum of electronic and thermal Enthalpies -370.201110 Eh
Sum of electronic and thermal Free Energies -370.241480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 -0.0036 0.0488 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4858 -39.9571 -49.5992 -0.0088 0.1616 0.0000

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