GENERAL INFO

Title: 000023574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 F 1 N 2 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: -548.155769386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.1149 2.6876 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7410 -50.9472 -40.8203 0.0063 -0.0221 -0.8625

JOB |

Energies

Energy Value Units
SCF Done: -548.155765392 Eh
Zero-point correction 0.040230 Eh
Thermal correction to Energy 0.047785 Eh
Thermal correction to Enthalpy 0.048729 Eh
Thermal correction to Gibbs Free Energy 0.006347 Eh
Sum of electronic and zero-point Energies -548.115535 Eh
Sum of electronic and thermal Energies -548.107980 Eh
Sum of electronic and thermal Enthalpies -548.107036 Eh
Sum of electronic and thermal Free Energies -548.149419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.3204 -2.6709 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7410 -50.7679 -41.1338 -0.0076 -0.0168 1.5687

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