GENERAL INFO

Title: 000276284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172552
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: -637.156503505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9294 -3.0325 0.4419 3.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4134 -78.5183 -76.7673 -8.6561 2.9453 0.5528

JOB |

Energies

Energy Value Units
SCF Done: -637.156465859 Eh
Zero-point correction 0.185773 Eh
Thermal correction to Energy 0.199016 Eh
Thermal correction to Enthalpy 0.199960 Eh
Thermal correction to Gibbs Free Energy 0.144770 Eh
Sum of electronic and zero-point Energies -636.970692 Eh
Sum of electronic and thermal Energies -636.957450 Eh
Sum of electronic and thermal Enthalpies -636.956506 Eh
Sum of electronic and thermal Free Energies -637.011696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9493 -3.0519 0.0309 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3666 -79.2410 -76.7497 9.2867 0.1279 -0.0006

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