GENERAL INFO

Title: 000211838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12FNO3
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: -881.683141221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8005 4.3280 -1.4263 6.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8303 -108.3628 -101.9970 7.5004 -10.0160 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -881.683141163 Eh
Zero-point correction 0.223527 Eh
Thermal correction to Energy 0.240257 Eh
Thermal correction to Enthalpy 0.241201 Eh
Thermal correction to Gibbs Free Energy 0.176419 Eh
Sum of electronic and zero-point Energies -881.459614 Eh
Sum of electronic and thermal Energies -881.442884 Eh
Sum of electronic and thermal Enthalpies -881.441940 Eh
Sum of electronic and thermal Free Energies -881.506722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0970 -4.1326 0.8694 6.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9829 -108.3107 -101.4215 -8.7213 8.1608 -1.6939

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