GENERAL INFO

Title: 000068495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 1 O 2
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: -850.304282897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5282 -0.1796 -1.5130 2.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7858 -95.8614 -88.7240 -2.0730 6.1395 -3.0585

JOB |

Energies

Energy Value Units
SCF Done: -850.304282653 Eh
Zero-point correction 0.135438 Eh
Thermal correction to Energy 0.148991 Eh
Thermal correction to Enthalpy 0.149935 Eh
Thermal correction to Gibbs Free Energy 0.092190 Eh
Sum of electronic and zero-point Energies -850.168845 Eh
Sum of electronic and thermal Energies -850.155291 Eh
Sum of electronic and thermal Enthalpies -850.154347 Eh
Sum of electronic and thermal Free Energies -850.212093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5549 0.4809 -1.3981 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6316 -95.9546 -88.2047 3.7003 -5.3163 -2.0593

Report data Creative Commons License
This HTML file Creative Commons License