GENERAL INFO

Title: 000256225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4F7NO
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: -1058.83300835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8266 0.5820 2.2230 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7880 -87.6522 -87.5307 2.2049 4.6731 -0.6305

JOB |

Energies

Energy Value Units
SCF Done: -1058.83297184 Eh
Zero-point correction 0.103006 Eh
Thermal correction to Energy 0.118066 Eh
Thermal correction to Enthalpy 0.119011 Eh
Thermal correction to Gibbs Free Energy 0.058884 Eh
Sum of electronic and zero-point Energies -1058.729965 Eh
Sum of electronic and thermal Energies -1058.714905 Eh
Sum of electronic and thermal Enthalpies -1058.713961 Eh
Sum of electronic and thermal Free Energies -1058.774087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9806 0.8846 -1.8143 4.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7119 -87.0805 -88.8822 1.0875 -4.2565 0.3291

Report data Creative Commons License
This HTML file Creative Commons License