GENERAL INFO

Title: 000157161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 13 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: -1579.83055976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2597 0.1655 -0.1458 0.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5102 -114.3154 -113.2685 -0.0511 0.5585 -0.1460

JOB |

Energies

Energy Value Units
SCF Done: -1579.83055444 Eh
Zero-point correction 0.073006 Eh
Thermal correction to Energy 0.091306 Eh
Thermal correction to Enthalpy 0.092251 Eh
Thermal correction to Gibbs Free Energy 0.026302 Eh
Sum of electronic and zero-point Energies -1579.757548 Eh
Sum of electronic and thermal Energies -1579.739248 Eh
Sum of electronic and thermal Enthalpies -1579.738304 Eh
Sum of electronic and thermal Free Energies -1579.804253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2582 -0.1625 -0.1516 0.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4756 -114.3126 -113.2978 -0.0815 -0.5333 0.1571

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