GENERAL INFO

Title: 000298179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3F7N2
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: -1075.80216808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4394 -0.2831 -0.2252 5.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1537 -95.7014 -85.6919 -1.4887 0.0776 0.8234

JOB |

Energies

Energy Value Units
SCF Done: -1075.80216363 Eh
Zero-point correction 0.101643 Eh
Thermal correction to Energy 0.116699 Eh
Thermal correction to Enthalpy 0.117643 Eh
Thermal correction to Gibbs Free Energy 0.058456 Eh
Sum of electronic and zero-point Energies -1075.700521 Eh
Sum of electronic and thermal Energies -1075.685465 Eh
Sum of electronic and thermal Enthalpies -1075.684520 Eh
Sum of electronic and thermal Free Energies -1075.743707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4386 -0.3685 -0.0202 5.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3317 -95.6971 -85.6350 -1.6994 -0.0666 0.0272

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