GENERAL INFO

Title: 000285535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12FNO3
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: -1034.01012762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8875 -1.1182 -0.1886 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4753 -103.5876 -128.7435 -22.3248 -5.2035 5.7934

JOB |

Energies

Energy Value Units
SCF Done: -1034.01010688 Eh
Zero-point correction 0.248732 Eh
Thermal correction to Energy 0.267093 Eh
Thermal correction to Enthalpy 0.268037 Eh
Thermal correction to Gibbs Free Energy 0.200387 Eh
Sum of electronic and zero-point Energies -1033.761375 Eh
Sum of electronic and thermal Energies -1033.743014 Eh
Sum of electronic and thermal Enthalpies -1033.742070 Eh
Sum of electronic and thermal Free Energies -1033.809720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9195 -1.0491 0.0090 3.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6205 -103.6264 -130.0077 -23.5760 0.0235 0.0658

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