GENERAL INFO

Title: 000257248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8F3NO3
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: -812.479823712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0301 -1.3127 -1.1606 7.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -70.1534 -81.5320 -1.8859 0.1546 2.0759

JOB |

Energies

Energy Value Units
SCF Done: -812.479788483 Eh
Zero-point correction 0.144333 Eh
Thermal correction to Energy 0.158330 Eh
Thermal correction to Enthalpy 0.159274 Eh
Thermal correction to Gibbs Free Energy 0.097898 Eh
Sum of electronic and zero-point Energies -812.335455 Eh
Sum of electronic and thermal Energies -812.321459 Eh
Sum of electronic and thermal Enthalpies -812.320515 Eh
Sum of electronic and thermal Free Energies -812.381891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0151 -1.1558 -1.3946 7.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7598 -81.9271 -70.1389 -0.6039 2.9900 -0.2789

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