GENERAL INFO

Title: 000157311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 7 N 3 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: -1813.54195938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 -4.9569 3.2440 6.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0999 -187.4958 -169.5097 -11.6454 -2.2690 1.3678

JOB |

Energies

Energy Value Units
SCF Done: -1813.54199594 Eh
Zero-point correction 0.226222 Eh
Thermal correction to Energy 0.253154 Eh
Thermal correction to Enthalpy 0.254098 Eh
Thermal correction to Gibbs Free Energy 0.164799 Eh
Sum of electronic and zero-point Energies -1813.315774 Eh
Sum of electronic and thermal Energies -1813.288842 Eh
Sum of electronic and thermal Enthalpies -1813.287898 Eh
Sum of electronic and thermal Free Energies -1813.377197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4447 6.1539 0.2561 6.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1202 -182.0805 -172.1946 -6.3299 7.5200 5.6054

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