GENERAL INFO

Title: 000102498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 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: -561.984110479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9714 -1.0644 0.9143 2.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4021 -68.2139 -68.6678 -6.2434 3.0208 0.5061

JOB |

Energies

Energy Value Units
SCF Done: -561.984094193 Eh
Zero-point correction 0.183268 Eh
Thermal correction to Energy 0.194345 Eh
Thermal correction to Enthalpy 0.195289 Eh
Thermal correction to Gibbs Free Energy 0.145687 Eh
Sum of electronic and zero-point Energies -561.800826 Eh
Sum of electronic and thermal Energies -561.789750 Eh
Sum of electronic and thermal Enthalpies -561.788805 Eh
Sum of electronic and thermal Free Energies -561.838407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9613 -1.1195 -0.8695 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4935 -68.4145 -68.4105 6.6180 2.1819 -0.3483

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