GENERAL INFO

Title: 000181429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 1 O 4
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: -1073.45491548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 -1.6332 0.9863 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9411 -132.9914 -130.9962 -0.3324 2.3670 -2.1572

JOB |

Energies

Energy Value Units
SCF Done: -1073.45492850 Eh
Zero-point correction 0.290527 Eh
Thermal correction to Energy 0.311342 Eh
Thermal correction to Enthalpy 0.312286 Eh
Thermal correction to Gibbs Free Energy 0.240029 Eh
Sum of electronic and zero-point Energies -1073.164402 Eh
Sum of electronic and thermal Energies -1073.143586 Eh
Sum of electronic and thermal Enthalpies -1073.142642 Eh
Sum of electronic and thermal Free Energies -1073.214900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 1.6759 -0.9381 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8889 -132.9285 -131.0927 -0.1136 -2.1984 -2.2181

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