GENERAL INFO

Title: 000148755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 O 3
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: -744.402001925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5887 -0.2918 1.1347 6.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6801 -87.1563 -80.6135 10.0214 -4.6710 -1.8084

JOB |

Energies

Energy Value Units
SCF Done: -744.402028972 Eh
Zero-point correction 0.171052 Eh
Thermal correction to Energy 0.183210 Eh
Thermal correction to Enthalpy 0.184154 Eh
Thermal correction to Gibbs Free Energy 0.130977 Eh
Sum of electronic and zero-point Energies -744.230977 Eh
Sum of electronic and thermal Energies -744.218819 Eh
Sum of electronic and thermal Enthalpies -744.217875 Eh
Sum of electronic and thermal Free Energies -744.271052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5881 -0.3271 1.1313 6.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2109 -86.9371 -80.3147 8.5875 -6.2380 -0.5935

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