GENERAL INFO

Title: 000068465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -637.189331355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8014 -1.7851 -0.0225 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6872 -86.4383 -77.1024 7.8897 -0.1226 -0.7357

JOB |

Energies

Energy Value Units
SCF Done: -637.189325830 Eh
Zero-point correction 0.186343 Eh
Thermal correction to Energy 0.198786 Eh
Thermal correction to Enthalpy 0.199730 Eh
Thermal correction to Gibbs Free Energy 0.146043 Eh
Sum of electronic and zero-point Energies -637.002983 Eh
Sum of electronic and thermal Energies -636.990540 Eh
Sum of electronic and thermal Enthalpies -636.989596 Eh
Sum of electronic and thermal Free Energies -637.043283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8537 -1.7609 -0.0007 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4214 -86.9681 -77.0835 -7.1773 -0.0048 0.0017

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