GENERAL INFO

Title: 000188389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 1 N 1 O 4
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: -766.607003139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 -0.7255 1.7993 2.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5890 -92.7475 -81.0855 9.1820 1.7776 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -766.606984519 Eh
Zero-point correction 0.202009 Eh
Thermal correction to Energy 0.215512 Eh
Thermal correction to Enthalpy 0.216456 Eh
Thermal correction to Gibbs Free Energy 0.161817 Eh
Sum of electronic and zero-point Energies -766.404976 Eh
Sum of electronic and thermal Energies -766.391472 Eh
Sum of electronic and thermal Enthalpies -766.390528 Eh
Sum of electronic and thermal Free Energies -766.445167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9820 -0.1964 -2.0203 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4322 -94.1326 -81.9953 -7.8948 -0.0533 -2.1941

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