GENERAL INFO

Title: 000024784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 1 O 1
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: -617.306081250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9099 -5.0446 -1.9335 6.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4163 -70.1866 -78.3056 -11.7644 -7.4660 -3.0212

JOB |

Energies

Energy Value Units
SCF Done: -617.306074820 Eh
Zero-point correction 0.198921 Eh
Thermal correction to Energy 0.211196 Eh
Thermal correction to Enthalpy 0.212140 Eh
Thermal correction to Gibbs Free Energy 0.159584 Eh
Sum of electronic and zero-point Energies -617.107154 Eh
Sum of electronic and thermal Energies -617.094879 Eh
Sum of electronic and thermal Enthalpies -617.093935 Eh
Sum of electronic and thermal Free Energies -617.146491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8854 -5.0230 2.0243 6.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7098 -70.8755 -78.3115 11.3374 -7.4380 2.9256

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