GENERAL INFO

Title: 000189510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 F 3 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: -841.165781496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9835 -4.1338 -0.1951 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5167 -88.6544 -96.4620 4.7052 3.2519 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -841.165774910 Eh
Zero-point correction 0.263455 Eh
Thermal correction to Energy 0.282540 Eh
Thermal correction to Enthalpy 0.283484 Eh
Thermal correction to Gibbs Free Energy 0.210521 Eh
Sum of electronic and zero-point Energies -840.902320 Eh
Sum of electronic and thermal Energies -840.883235 Eh
Sum of electronic and thermal Enthalpies -840.882291 Eh
Sum of electronic and thermal Free Energies -840.955254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9832 4.1216 0.3749 5.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7236 -88.0472 -96.6025 -4.9787 -3.9937 0.4539

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