GENERAL INFO

Title: 000207937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 15 O 2
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: -1952.82316593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0639 0.1617 -2.1903 3.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5468 -147.3591 -139.4512 -0.2964 8.4918 4.7673

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Energies

Energy Value Units
SCF Done: -1952.82321002 Eh
Zero-point correction 0.123531 Eh
Thermal correction to Energy 0.148858 Eh
Thermal correction to Enthalpy 0.149802 Eh
Thermal correction to Gibbs Free Energy 0.068758 Eh
Sum of electronic and zero-point Energies -1952.699679 Eh
Sum of electronic and thermal Energies -1952.674352 Eh
Sum of electronic and thermal Enthalpies -1952.673408 Eh
Sum of electronic and thermal Free Energies -1952.754452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0624 -0.0384 -2.1978 3.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4756 -146.8678 -139.8745 0.2983 -8.5427 -5.2397

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