GENERAL INFO

Title: 000131750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 1 N 1 O 2
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: -461.736574917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1460 2.7183 0.9440 2.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4136 -46.2004 -51.1712 5.7463 6.6923 -0.7826

JOB |

Energies

Energy Value Units
SCF Done: -461.736584628 Eh
Zero-point correction 0.124675 Eh
Thermal correction to Energy 0.133960 Eh
Thermal correction to Enthalpy 0.134905 Eh
Thermal correction to Gibbs Free Energy 0.089556 Eh
Sum of electronic and zero-point Energies -461.611909 Eh
Sum of electronic and thermal Energies -461.602624 Eh
Sum of electronic and thermal Enthalpies -461.601680 Eh
Sum of electronic and thermal Free Energies -461.647029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 2.1503 1.9159 2.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4357 -46.0249 -52.1157 2.9712 7.3695 1.3539

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