GENERAL INFO

Title: 000178214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 1 N 2 O 5
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: -1163.37008926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7223 -3.1768 0.5255 8.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4629 -135.2001 -133.2907 -7.2686 3.3873 4.1633

JOB |

Energies

Energy Value Units
SCF Done: -1163.37009531 Eh
Zero-point correction 0.260370 Eh
Thermal correction to Energy 0.281006 Eh
Thermal correction to Enthalpy 0.281950 Eh
Thermal correction to Gibbs Free Energy 0.209871 Eh
Sum of electronic and zero-point Energies -1163.109725 Eh
Sum of electronic and thermal Energies -1163.089090 Eh
Sum of electronic and thermal Enthalpies -1163.088145 Eh
Sum of electronic and thermal Free Energies -1163.160225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7095 3.1789 -0.6789 8.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1666 -135.1975 -133.5754 7.2035 -3.9459 4.5331

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