GENERAL INFO

Title: 000136196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 F 2 N 1 P 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: -753.601265107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0848 -1.5596 -1.1419 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9120 -53.0488 -58.6259 -2.7488 -1.4936 2.4234

JOB |

Energies

Energy Value Units
SCF Done: -753.601307280 Eh
Zero-point correction 0.142194 Eh
Thermal correction to Energy 0.152913 Eh
Thermal correction to Enthalpy 0.153857 Eh
Thermal correction to Gibbs Free Energy 0.105251 Eh
Sum of electronic and zero-point Energies -753.459113 Eh
Sum of electronic and thermal Energies -753.448395 Eh
Sum of electronic and thermal Enthalpies -753.447450 Eh
Sum of electronic and thermal Free Energies -753.496056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4092 -0.0025 -0.9895 4.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3506 -53.8331 -56.6840 -0.2867 -0.5365 4.0480

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