GENERAL INFO

Title: 000263578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5F2NO3
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: -977.274331755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5760 4.4515 0.0013 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3853 -116.9772 -105.2476 -3.7240 0.0020 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -977.274332530 Eh
Zero-point correction 0.150733 Eh
Thermal correction to Energy 0.165101 Eh
Thermal correction to Enthalpy 0.166045 Eh
Thermal correction to Gibbs Free Energy 0.108722 Eh
Sum of electronic and zero-point Energies -977.123600 Eh
Sum of electronic and thermal Energies -977.109232 Eh
Sum of electronic and thermal Enthalpies -977.108288 Eh
Sum of electronic and thermal Free Energies -977.165610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5574 4.4748 0.0013 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1991 -116.9268 -105.2476 -3.8258 0.0025 -0.0058

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