GENERAL INFO

Title: 000268361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F7NO2
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: -1173.14010504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0752 -0.8199 2.0458 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0201 -100.1121 -97.2501 -7.8128 5.5895 0.3311

JOB |

Energies

Energy Value Units
SCF Done: -1173.14013101 Eh
Zero-point correction 0.133935 Eh
Thermal correction to Energy 0.151376 Eh
Thermal correction to Enthalpy 0.152320 Eh
Thermal correction to Gibbs Free Energy 0.086244 Eh
Sum of electronic and zero-point Energies -1173.006196 Eh
Sum of electronic and thermal Energies -1172.988755 Eh
Sum of electronic and thermal Enthalpies -1172.987811 Eh
Sum of electronic and thermal Free Energies -1173.053887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 2.2036 0.0902 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3363 -97.4626 -99.7064 7.6972 5.6207 -1.2273

Report data Creative Commons License
This HTML file Creative Commons License