GENERAL INFO

Title: 000283338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10HF7N2
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: -1188.72934058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2102 2.6967 0.0030 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3189 -110.1359 -113.8575 -7.8809 -0.0020 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1188.72935103 Eh
Zero-point correction 0.092539 Eh
Thermal correction to Energy 0.109726 Eh
Thermal correction to Enthalpy 0.110670 Eh
Thermal correction to Gibbs Free Energy 0.045719 Eh
Sum of electronic and zero-point Energies -1188.636812 Eh
Sum of electronic and thermal Energies -1188.619625 Eh
Sum of electronic and thermal Enthalpies -1188.618681 Eh
Sum of electronic and thermal Free Energies -1188.683632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 2.6999 -0.0002 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1121 -110.3946 -113.8576 8.6438 0.0003 -0.0001

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