GENERAL INFO

Title: 000256877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO2
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: -484.959265059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1289 3.3558 0.3390 3.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2545 -58.1368 -53.3027 7.3864 -1.2936 0.5143

JOB |

Energies

Energy Value Units
SCF Done: -484.959267762 Eh
Zero-point correction 0.163545 Eh
Thermal correction to Energy 0.174130 Eh
Thermal correction to Enthalpy 0.175074 Eh
Thermal correction to Gibbs Free Energy 0.126450 Eh
Sum of electronic and zero-point Energies -484.795723 Eh
Sum of electronic and thermal Energies -484.785138 Eh
Sum of electronic and thermal Enthalpies -484.784194 Eh
Sum of electronic and thermal Free Energies -484.832818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9115 3.3592 0.7330 3.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3529 -59.2981 -53.2244 7.1691 -0.3923 0.0307

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