GENERAL INFO

Title: 000004541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 3 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: -1047.55088190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6570 1.8448 -1.8064 6.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2968 -116.0093 -113.9232 -9.1094 -10.1905 -3.0030

JOB |

Energies

Energy Value Units
SCF Done: -1047.55091902 Eh
Zero-point correction 0.285264 Eh
Thermal correction to Energy 0.305118 Eh
Thermal correction to Enthalpy 0.306063 Eh
Thermal correction to Gibbs Free Energy 0.233557 Eh
Sum of electronic and zero-point Energies -1047.265655 Eh
Sum of electronic and thermal Energies -1047.245801 Eh
Sum of electronic and thermal Enthalpies -1047.244857 Eh
Sum of electronic and thermal Free Energies -1047.317362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0156 -0.3555 -1.5341 6.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8153 -113.2836 -114.9864 -3.2806 11.9257 0.7723

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