GENERAL INFO

Title: 000256223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8F7NO
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: -1099.26603952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8684 2.1032 -0.9301 6.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3575 -96.6074 -93.7578 0.0191 -4.5335 -1.5783

JOB |

Energies

Energy Value Units
SCF Done: -1099.26606780 Eh
Zero-point correction 0.151967 Eh
Thermal correction to Energy 0.169131 Eh
Thermal correction to Enthalpy 0.170075 Eh
Thermal correction to Gibbs Free Energy 0.106144 Eh
Sum of electronic and zero-point Energies -1099.114101 Eh
Sum of electronic and thermal Energies -1099.096937 Eh
Sum of electronic and thermal Enthalpies -1099.095993 Eh
Sum of electronic and thermal Free Energies -1099.159924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8557 2.1263 -0.9592 6.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6239 -97.1784 -93.6550 -0.1934 -3.6660 -1.2181

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