GENERAL INFO

Title: 000101665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 1 O 4
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: -595.972968493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4576 2.8922 -2.8688 4.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0878 -58.5213 -59.9169 -1.1861 4.4775 2.2311

JOB |

Energies

Energy Value Units
SCF Done: -595.972966663 Eh
Zero-point correction 0.144731 Eh
Thermal correction to Energy 0.155759 Eh
Thermal correction to Enthalpy 0.156703 Eh
Thermal correction to Gibbs Free Energy 0.106734 Eh
Sum of electronic and zero-point Energies -595.828235 Eh
Sum of electronic and thermal Energies -595.817208 Eh
Sum of electronic and thermal Enthalpies -595.816264 Eh
Sum of electronic and thermal Free Energies -595.866233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9476 4.2701 0.7794 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2532 -58.1379 -57.7102 -3.9496 4.3539 0.9650

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