GENERAL INFO

Title: 000174657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1011.22239478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8169 -3.2375 0.7134 7.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3792 -110.8575 -115.0172 -7.5191 5.7608 -5.9068

JOB |

Energies

Energy Value Units
SCF Done: -1011.22240072 Eh
Zero-point correction 0.238685 Eh
Thermal correction to Energy 0.256840 Eh
Thermal correction to Enthalpy 0.257784 Eh
Thermal correction to Gibbs Free Energy 0.192325 Eh
Sum of electronic and zero-point Energies -1010.983715 Eh
Sum of electronic and thermal Energies -1010.965560 Eh
Sum of electronic and thermal Enthalpies -1010.964616 Eh
Sum of electronic and thermal Free Energies -1011.030076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1687 4.1880 1.3710 7.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1461 -110.1593 -113.4913 -6.1211 -4.8252 7.0464

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