GENERAL INFO

Title: 000232792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14FNO4
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: -958.148507390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5340 -1.7040 1.3805 4.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0146 -104.8246 -108.1362 -3.5721 -3.5771 -4.3421

JOB |

Energies

Energy Value Units
SCF Done: -958.148477216 Eh
Zero-point correction 0.250741 Eh
Thermal correction to Energy 0.268766 Eh
Thermal correction to Enthalpy 0.269710 Eh
Thermal correction to Gibbs Free Energy 0.201888 Eh
Sum of electronic and zero-point Energies -957.897736 Eh
Sum of electronic and thermal Energies -957.879712 Eh
Sum of electronic and thermal Enthalpies -957.878767 Eh
Sum of electronic and thermal Free Energies -957.946589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8311 0.9462 1.3151 4.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6706 -106.9786 -107.1833 -5.6145 2.3687 4.8409

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