GENERAL INFO

Title: 000161992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 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: -1118.19191549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0706 -1.0851 -1.7933 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7139 -104.3678 -122.3624 10.2759 5.0240 -3.4721

JOB |

Energies

Energy Value Units
SCF Done: -1118.19189796 Eh
Zero-point correction 0.215089 Eh
Thermal correction to Energy 0.232440 Eh
Thermal correction to Enthalpy 0.233384 Eh
Thermal correction to Gibbs Free Energy 0.169081 Eh
Sum of electronic and zero-point Energies -1117.976809 Eh
Sum of electronic and thermal Energies -1117.959458 Eh
Sum of electronic and thermal Enthalpies -1117.958514 Eh
Sum of electronic and thermal Free Energies -1118.022817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1017 -0.9899 -1.8118 2.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4250 -103.2698 -122.5839 8.7428 5.1797 -3.5333

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