GENERAL INFO

Title: 000252736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9FO2
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: -674.046894254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2877 4.2840 -0.1203 4.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2040 -78.0868 -82.0505 -7.9097 -0.1739 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -674.046881699 Eh
Zero-point correction 0.172252 Eh
Thermal correction to Energy 0.183741 Eh
Thermal correction to Enthalpy 0.184685 Eh
Thermal correction to Gibbs Free Energy 0.134170 Eh
Sum of electronic and zero-point Energies -673.874630 Eh
Sum of electronic and thermal Energies -673.863141 Eh
Sum of electronic and thermal Enthalpies -673.862196 Eh
Sum of electronic and thermal Free Energies -673.912712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3719 4.2346 0.2138 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6745 -77.4534 -81.9052 7.8848 -1.1822 -0.5902

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