GENERAL INFO

Title: prod1-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H7FN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -310.853852712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 -0.0040 6.7220 6.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9034 -30.6023 -13.8021 -0.0661 -1.3236 -0.1008

JOB |

Energies

Energy Value Units
SCF Done: -310.853852712 Eh
Zero-point correction 0.108076 Eh
Thermal correction to Energy 0.115462 Eh
Thermal correction to Enthalpy 0.116407 Eh
Thermal correction to Gibbs Free Energy 0.075826 Eh
Sum of electronic and zero-point Energies -310.745777 Eh
Sum of electronic and thermal Energies -310.738390 Eh
Sum of electronic and thermal Enthalpies -310.737446 Eh
Sum of electronic and thermal Free Energies -310.778027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 -0.0040 6.7220 6.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9034 -30.6023 -13.8021 -0.0661 -1.3236 -0.1008

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