GENERAL INFO

Title: 000189250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10F19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -2405.68769410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 0.0096 -0.1483 0.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1992 -178.4563 -178.2506 -0.1424 -0.1937 -0.3846

JOB |

Energies

Energy Value Units
SCF Done: -2405.68771218 Eh
Zero-point correction 0.115842 Eh
Thermal correction to Energy 0.143809 Eh
Thermal correction to Enthalpy 0.144754 Eh
Thermal correction to Gibbs Free Energy 0.059453 Eh
Sum of electronic and zero-point Energies -2405.571870 Eh
Sum of electronic and thermal Energies -2405.543903 Eh
Sum of electronic and thermal Enthalpies -2405.542959 Eh
Sum of electronic and thermal Free Energies -2405.628259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 0.0004 -0.1485 0.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2158 -178.5165 -178.1730 -0.1764 0.1965 0.3447

JOB |

Energies

Energy Value Units
SCF Done: -2405.68771218 Eh
Zero-point correction 0.115842 Eh
Thermal correction to Energy 0.143809 Eh
Thermal correction to Enthalpy 0.144754 Eh
Thermal correction to Gibbs Free Energy 0.059453 Eh
Sum of electronic and zero-point Energies -2405.571870 Eh
Sum of electronic and thermal Energies -2405.543903 Eh
Sum of electronic and thermal Enthalpies -2405.542959 Eh
Sum of electronic and thermal Free Energies -2405.628259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 0.0004 -0.1485 0.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2158 -178.5165 -178.1730 -0.1764 0.1965 0.3447

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