GENERAL INFO

Title: 000178082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 N 2 O 9
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: -1428.40036688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2649 -1.6150 -0.5096 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0552 -136.0725 -157.8549 13.9504 -19.8278 -6.1381

JOB |

Energies

Energy Value Units
SCF Done: -1428.40033010 Eh
Zero-point correction 0.316542 Eh
Thermal correction to Energy 0.342317 Eh
Thermal correction to Enthalpy 0.343261 Eh
Thermal correction to Gibbs Free Energy 0.255675 Eh
Sum of electronic and zero-point Energies -1428.083788 Eh
Sum of electronic and thermal Energies -1428.058013 Eh
Sum of electronic and thermal Enthalpies -1428.057069 Eh
Sum of electronic and thermal Free Energies -1428.144655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1407 1.8274 -0.2806 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8200 -140.0262 -155.3997 14.6458 22.2678 7.3074

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