GENERAL INFO

Title: 000164285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 N 1 O 8
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: -1300.38512667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3712 2.1387 -4.9754 5.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3705 -141.1820 -152.0192 -8.1401 -9.2312 15.4987

JOB |

Energies

Energy Value Units
SCF Done: -1300.38500675 Eh
Zero-point correction 0.337097 Eh
Thermal correction to Energy 0.364400 Eh
Thermal correction to Enthalpy 0.365344 Eh
Thermal correction to Gibbs Free Energy 0.270690 Eh
Sum of electronic and zero-point Energies -1300.047910 Eh
Sum of electronic and thermal Energies -1300.020607 Eh
Sum of electronic and thermal Enthalpies -1300.019663 Eh
Sum of electronic and thermal Free Energies -1300.114317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7774 -1.6351 4.9567 5.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3285 -140.4770 -152.6464 6.8055 11.4456 14.1480

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