GENERAL INFO

Title: 000285540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F4NO
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: -912.429559956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 5.2811 -0.0044 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5759 -90.5169 -92.1455 -7.0320 -0.0010 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -912.429557979 Eh
Zero-point correction 0.132132 Eh
Thermal correction to Energy 0.144131 Eh
Thermal correction to Enthalpy 0.145075 Eh
Thermal correction to Gibbs Free Energy 0.093699 Eh
Sum of electronic and zero-point Energies -912.297426 Eh
Sum of electronic and thermal Energies -912.285427 Eh
Sum of electronic and thermal Enthalpies -912.284483 Eh
Sum of electronic and thermal Free Energies -912.335859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -5.2778 -0.0020 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8773 -90.5364 -92.1452 -7.4149 0.0041 0.0033

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