GENERAL INFO

Title: 000128830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 19 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: -2330.55683381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 0.0627 0.4604 0.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3374 -173.2046 -172.8430 0.3237 -0.1762 0.3938

JOB |

Energies

Energy Value Units
SCF Done: -2330.55685998 Eh
Zero-point correction 0.112537 Eh
Thermal correction to Energy 0.139406 Eh
Thermal correction to Enthalpy 0.140350 Eh
Thermal correction to Gibbs Free Energy 0.057460 Eh
Sum of electronic and zero-point Energies -2330.444323 Eh
Sum of electronic and thermal Energies -2330.417454 Eh
Sum of electronic and thermal Enthalpies -2330.416510 Eh
Sum of electronic and thermal Free Energies -2330.499400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 -0.0563 -0.4607 0.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3489 -173.2093 -172.8306 -0.3395 0.1853 0.3809

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