GENERAL INFO

Title: 000009848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 1 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: -310.221957007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1069 -3.0630 -0.8992 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6364 -34.4513 -33.6836 -1.9592 5.6078 -1.2929

JOB |

Energies

Energy Value Units
SCF Done: -310.221950126 Eh
Zero-point correction 0.093808 Eh
Thermal correction to Energy 0.100349 Eh
Thermal correction to Enthalpy 0.101293 Eh
Thermal correction to Gibbs Free Energy 0.062929 Eh
Sum of electronic and zero-point Energies -310.128142 Eh
Sum of electronic and thermal Energies -310.121601 Eh
Sum of electronic and thermal Enthalpies -310.120657 Eh
Sum of electronic and thermal Free Energies -310.159021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9582 3.1365 0.9782 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2645 -34.8889 -33.5705 3.1836 -5.2681 -1.1482

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