GENERAL INFO

Title: 000070013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -524.881465132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2685 -0.4970 0.0034 2.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3790 -73.4963 -62.8738 -0.9436 -3.9662 0.2823

JOB |

Energies

Energy Value Units
SCF Done: -524.881475950 Eh
Zero-point correction 0.184390 Eh
Thermal correction to Energy 0.195049 Eh
Thermal correction to Enthalpy 0.195994 Eh
Thermal correction to Gibbs Free Energy 0.147426 Eh
Sum of electronic and zero-point Energies -524.697086 Eh
Sum of electronic and thermal Energies -524.686427 Eh
Sum of electronic and thermal Enthalpies -524.685482 Eh
Sum of electronic and thermal Free Energies -524.734050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3184 -0.0053 0.1286 2.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6210 -62.8256 -73.2175 -3.6641 0.4249 -1.1206

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