GENERAL INFO

Title: prod4-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338189
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: -310.856210954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.0021 -7.6228 7.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9753 -30.6151 -11.9586 -0.0022 -1.7585 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -310.856210954 Eh
Zero-point correction 0.107651 Eh
Thermal correction to Energy 0.115030 Eh
Thermal correction to Enthalpy 0.115974 Eh
Thermal correction to Gibbs Free Energy 0.075539 Eh
Sum of electronic and zero-point Energies -310.748560 Eh
Sum of electronic and thermal Energies -310.741181 Eh
Sum of electronic and thermal Enthalpies -310.740237 Eh
Sum of electronic and thermal Free Energies -310.780672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 0.0021 -7.6228 7.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9753 -30.6151 -11.9586 -0.0022 -1.7585 0.0012

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