GENERAL INFO

Title: 000242744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FNO3
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: -767.617916600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 -5.1786 -1.4202 5.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6229 -84.9797 -89.0018 10.7603 1.8997 0.8591

JOB |

Energies

Energy Value Units
SCF Done: -767.617898640 Eh
Zero-point correction 0.208235 Eh
Thermal correction to Energy 0.223246 Eh
Thermal correction to Enthalpy 0.224190 Eh
Thermal correction to Gibbs Free Energy 0.165106 Eh
Sum of electronic and zero-point Energies -767.409664 Eh
Sum of electronic and thermal Energies -767.394652 Eh
Sum of electronic and thermal Enthalpies -767.393708 Eh
Sum of electronic and thermal Free Energies -767.452793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 5.3602 0.3031 5.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3850 -87.9200 -89.1998 10.4045 0.7542 0.1145

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