GENERAL INFO

Title: 000015746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 2 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: -411.774169880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 1.3666 1.2252 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9892 -40.1478 -38.9514 0.0048 -0.1132 1.2977

JOB |

Energies

Energy Value Units
SCF Done: -411.774164734 Eh
Zero-point correction 0.132020 Eh
Thermal correction to Energy 0.140645 Eh
Thermal correction to Enthalpy 0.141589 Eh
Thermal correction to Gibbs Free Energy 0.097194 Eh
Sum of electronic and zero-point Energies -411.642144 Eh
Sum of electronic and thermal Energies -411.633519 Eh
Sum of electronic and thermal Enthalpies -411.632575 Eh
Sum of electronic and thermal Free Energies -411.676971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4452 1.1313 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9899 -40.0275 -39.1003 -0.0010 -0.0091 1.3614

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