GENERAL INFO

Title: 000291915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11FO2
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: -637.190440877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5490 -0.8531 -1.2422 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7056 -72.4955 -74.1764 -2.0224 2.1404 2.7749

JOB |

Energies

Energy Value Units
SCF Done: -637.190378441 Eh
Zero-point correction 0.187201 Eh
Thermal correction to Energy 0.199706 Eh
Thermal correction to Enthalpy 0.200650 Eh
Thermal correction to Gibbs Free Energy 0.146474 Eh
Sum of electronic and zero-point Energies -637.003177 Eh
Sum of electronic and thermal Energies -636.990672 Eh
Sum of electronic and thermal Enthalpies -636.989728 Eh
Sum of electronic and thermal Free Energies -637.043905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 1.4407 -0.8470 2.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4523 -70.5597 -75.6217 -1.0449 -2.3564 -0.5281

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