GENERAL INFO

Title: 000069536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 15 N 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: -1855.38566206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 0.2562 -0.1255 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7548 -138.4497 -136.2433 3.1519 -0.8318 1.1393

JOB |

Energies

Energy Value Units
SCF Done: -1855.38564407 Eh
Zero-point correction 0.085951 Eh
Thermal correction to Energy 0.109494 Eh
Thermal correction to Enthalpy 0.110438 Eh
Thermal correction to Gibbs Free Energy 0.032515 Eh
Sum of electronic and zero-point Energies -1855.299693 Eh
Sum of electronic and thermal Energies -1855.276150 Eh
Sum of electronic and thermal Enthalpies -1855.275206 Eh
Sum of electronic and thermal Free Energies -1855.353130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4180 -0.2490 -0.1572 0.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6977 -138.2993 -136.5365 3.0494 1.1656 -1.4079

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