GENERAL INFO

Title: 000050692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32718
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: -481.597330343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 -4.4739 0.2223 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2018 -48.2293 -49.3515 0.0486 1.7837 -1.1493

JOB |

Energies

Energy Value Units
SCF Done: -481.597313921 Eh
Zero-point correction 0.112686 Eh
Thermal correction to Energy 0.121442 Eh
Thermal correction to Enthalpy 0.122386 Eh
Thermal correction to Gibbs Free Energy 0.077446 Eh
Sum of electronic and zero-point Energies -481.484628 Eh
Sum of electronic and thermal Energies -481.475872 Eh
Sum of electronic and thermal Enthalpies -481.474928 Eh
Sum of electronic and thermal Free Energies -481.519868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 -4.2143 -1.3559 4.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5075 -47.3848 -49.7598 0.1219 2.3477 -0.3899

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