GENERAL INFO

Title: 000130363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -500.992893344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 -2.7784 0.4493 3.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6053 -56.0919 -55.7063 8.1702 -6.3014 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -500.992917760 Eh
Zero-point correction 0.153141 Eh
Thermal correction to Energy 0.163620 Eh
Thermal correction to Enthalpy 0.164565 Eh
Thermal correction to Gibbs Free Energy 0.115923 Eh
Sum of electronic and zero-point Energies -500.839776 Eh
Sum of electronic and thermal Energies -500.829297 Eh
Sum of electronic and thermal Enthalpies -500.828353 Eh
Sum of electronic and thermal Free Energies -500.876995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0843 2.8281 -0.1154 3.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1908 -55.3546 -56.1445 9.3232 4.6522 1.9907

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