GENERAL INFO

Title: 000265572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12F3NO5
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: -1041.29134306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1715 -0.1229 -0.3382 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4560 -109.2035 -92.4572 2.2626 1.5933 7.3280

JOB |

Energies

Energy Value Units
SCF Done: -1041.29139151 Eh
Zero-point correction 0.211618 Eh
Thermal correction to Energy 0.228968 Eh
Thermal correction to Enthalpy 0.229912 Eh
Thermal correction to Gibbs Free Energy 0.165081 Eh
Sum of electronic and zero-point Energies -1041.079773 Eh
Sum of electronic and thermal Energies -1041.062424 Eh
Sum of electronic and thermal Enthalpies -1041.061480 Eh
Sum of electronic and thermal Free Energies -1041.126310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9949 1.1759 -0.4278 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8204 -92.5621 -110.8132 5.6840 -2.7732 -4.8723

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