GENERAL INFO

Title: 000100829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 F 5 N 2 O 1
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: -1065.58713565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1391 0.0027 -1.8746 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8074 -108.6695 -97.5097 -0.0222 -2.9583 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1065.58713418 Eh
Zero-point correction 0.115587 Eh
Thermal correction to Energy 0.129884 Eh
Thermal correction to Enthalpy 0.130829 Eh
Thermal correction to Gibbs Free Energy 0.073676 Eh
Sum of electronic and zero-point Energies -1065.471547 Eh
Sum of electronic and thermal Energies -1065.457250 Eh
Sum of electronic and thermal Enthalpies -1065.456306 Eh
Sum of electronic and thermal Free Energies -1065.513458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 -0.0186 -1.8374 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1642 -108.6695 -97.3627 0.0161 2.4626 0.0588

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