GENERAL INFO

Title: 000207143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -934.932892541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7111 -2.4903 3.3740 7.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5954 -116.0064 -100.8101 10.8084 -8.5802 1.0284

JOB |

Energies

Energy Value Units
SCF Done: -934.932912311 Eh
Zero-point correction 0.214664 Eh
Thermal correction to Energy 0.230744 Eh
Thermal correction to Enthalpy 0.231688 Eh
Thermal correction to Gibbs Free Energy 0.168550 Eh
Sum of electronic and zero-point Energies -934.718248 Eh
Sum of electronic and thermal Energies -934.702168 Eh
Sum of electronic and thermal Enthalpies -934.701224 Eh
Sum of electronic and thermal Free Energies -934.764362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6761 -3.7331 2.0294 7.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1694 -114.4812 -102.4627 13.5345 -3.2949 -3.9600

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