GENERAL INFO

Title: 000044852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 1 O 3
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: -481.604024288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 -2.3305 1.7765 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0095 -47.4605 -49.2962 3.5614 0.8316 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -481.604024785 Eh
Zero-point correction 0.111544 Eh
Thermal correction to Energy 0.120567 Eh
Thermal correction to Enthalpy 0.121512 Eh
Thermal correction to Gibbs Free Energy 0.077500 Eh
Sum of electronic and zero-point Energies -481.492481 Eh
Sum of electronic and thermal Energies -481.483457 Eh
Sum of electronic and thermal Enthalpies -481.482513 Eh
Sum of electronic and thermal Free Energies -481.526525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1321 -2.0564 -2.0843 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7159 -48.2895 -48.9277 -3.4534 0.1627 2.5397

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