GENERAL INFO

Title: 000287221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F3NO3
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: -891.036283808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1062 1.2303 3.2057 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4513 -81.1854 -92.1663 5.2748 -3.1838 3.0997

JOB |

Energies

Energy Value Units
SCF Done: -891.036260450 Eh
Zero-point correction 0.201174 Eh
Thermal correction to Energy 0.217721 Eh
Thermal correction to Enthalpy 0.218665 Eh
Thermal correction to Gibbs Free Energy 0.154137 Eh
Sum of electronic and zero-point Energies -890.835086 Eh
Sum of electronic and thermal Energies -890.818539 Eh
Sum of electronic and thermal Enthalpies -890.817595 Eh
Sum of electronic and thermal Free Energies -890.882123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8351 1.4006 -3.3819 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6860 -80.3905 -92.1564 -4.5769 -3.1658 -2.1728

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