GENERAL INFO

Title: 000282993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180564
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: -637.185462215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3522 -4.0280 -0.1504 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2080 -81.4328 -76.7233 2.9861 -0.0437 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -637.185442184 Eh
Zero-point correction 0.186154 Eh
Thermal correction to Energy 0.198560 Eh
Thermal correction to Enthalpy 0.199504 Eh
Thermal correction to Gibbs Free Energy 0.146222 Eh
Sum of electronic and zero-point Energies -636.999288 Eh
Sum of electronic and thermal Energies -636.986882 Eh
Sum of electronic and thermal Enthalpies -636.985938 Eh
Sum of electronic and thermal Free Energies -637.039220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -4.0640 0.0670 4.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8662 -81.5345 -76.7369 -1.9334 -0.2833 -0.1010

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