GENERAL INFO

Title: 000207928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 3 N 1 O 1
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: -624.141414016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3155 -1.5641 -2.0736 5.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8001 -56.5304 -58.9323 1.0881 -0.6685 0.3452

JOB |

Energies

Energy Value Units
SCF Done: -624.141414134 Eh
Zero-point correction 0.134303 Eh
Thermal correction to Energy 0.143692 Eh
Thermal correction to Enthalpy 0.144636 Eh
Thermal correction to Gibbs Free Energy 0.099467 Eh
Sum of electronic and zero-point Energies -624.007111 Eh
Sum of electronic and thermal Energies -623.997722 Eh
Sum of electronic and thermal Enthalpies -623.996778 Eh
Sum of electronic and thermal Free Energies -624.041947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3210 1.6499 -1.9940 5.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5301 -56.5451 -59.0429 1.0576 0.6747 -0.1926

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