GENERAL INFO

Title: 000125735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -610.840763002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3829 -1.5567 3.3115 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6938 -51.4614 -59.9556 2.2253 -2.3024 0.1440

JOB |

Energies

Energy Value Units
SCF Done: -610.840799700 Eh
Zero-point correction 0.110001 Eh
Thermal correction to Energy 0.120703 Eh
Thermal correction to Enthalpy 0.121647 Eh
Thermal correction to Gibbs Free Energy 0.072891 Eh
Sum of electronic and zero-point Energies -610.730799 Eh
Sum of electronic and thermal Energies -610.720097 Eh
Sum of electronic and thermal Enthalpies -610.719153 Eh
Sum of electronic and thermal Free Energies -610.767909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 0.9114 -3.5554 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6309 -52.1092 -60.0866 -2.2095 3.0446 -1.0446

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