GENERAL INFO

Title: 000238764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13FO5
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: -825.728883852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3552 -1.6670 1.8583 2.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9424 -95.8584 -89.6652 -12.3645 -9.9038 3.2893

JOB |

Energies

Energy Value Units
SCF Done: -825.728914779 Eh
Zero-point correction 0.211219 Eh
Thermal correction to Energy 0.228837 Eh
Thermal correction to Enthalpy 0.229781 Eh
Thermal correction to Gibbs Free Energy 0.163425 Eh
Sum of electronic and zero-point Energies -825.517696 Eh
Sum of electronic and thermal Energies -825.500078 Eh
Sum of electronic and thermal Enthalpies -825.499134 Eh
Sum of electronic and thermal Free Energies -825.565490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -2.4641 -0.3768 2.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2803 -95.4095 -93.9558 2.4243 -11.5179 4.3359

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