GENERAL INFO

Title: 000158518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 1 N 2 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: -593.153665945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8193 2.6294 0.0859 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2488 -58.4058 -61.2419 -7.4927 2.3707 1.3886

JOB |

Energies

Energy Value Units
SCF Done: -593.153695274 Eh
Zero-point correction 0.153899 Eh
Thermal correction to Energy 0.164949 Eh
Thermal correction to Enthalpy 0.165894 Eh
Thermal correction to Gibbs Free Energy 0.116879 Eh
Sum of electronic and zero-point Energies -592.999796 Eh
Sum of electronic and thermal Energies -592.988746 Eh
Sum of electronic and thermal Enthalpies -592.987802 Eh
Sum of electronic and thermal Free Energies -593.036817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9304 -2.5056 -0.0602 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6535 -59.2549 -61.1255 8.4546 -1.7539 1.3992

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