GENERAL INFO

Title: 000067854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 O 2
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: -558.670723236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 -3.5429 0.0337 3.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9510 -65.9457 -64.4445 -4.7566 -0.3115 0.2248

JOB |

Energies

Energy Value Units
SCF Done: -558.670762113 Eh
Zero-point correction 0.131326 Eh
Thermal correction to Energy 0.141379 Eh
Thermal correction to Enthalpy 0.142323 Eh
Thermal correction to Gibbs Free Energy 0.094624 Eh
Sum of electronic and zero-point Energies -558.539436 Eh
Sum of electronic and thermal Energies -558.529383 Eh
Sum of electronic and thermal Enthalpies -558.528439 Eh
Sum of electronic and thermal Free Energies -558.576138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 -3.5937 -0.0037 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3247 -66.1259 -64.4493 -3.3523 -0.0038 -0.0062

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