GENERAL INFO

Title: 000057914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 6 N 1 O 3
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: -1301.36442096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4763 -5.6674 -1.9199 6.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8815 -119.5845 -116.4276 14.5143 3.6596 -2.2852

JOB |

Energies

Energy Value Units
SCF Done: -1301.36443977 Eh
Zero-point correction 0.170631 Eh
Thermal correction to Energy 0.190141 Eh
Thermal correction to Enthalpy 0.191085 Eh
Thermal correction to Gibbs Free Energy 0.119775 Eh
Sum of electronic and zero-point Energies -1301.193809 Eh
Sum of electronic and thermal Energies -1301.174299 Eh
Sum of electronic and thermal Enthalpies -1301.173354 Eh
Sum of electronic and thermal Free Energies -1301.244664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7683 5.6070 1.8494 6.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4633 -121.0058 -115.9459 -17.2560 -2.0955 -1.2805

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