GENERAL INFO

Title: 000248066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2FNO
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: -1575.33247172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 -1.2784 1.2462 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0729 -122.8907 -101.6744 6.7608 -4.7673 7.1637

JOB |

Energies

Energy Value Units
SCF Done: -1575.33242822 Eh
Zero-point correction 0.210503 Eh
Thermal correction to Energy 0.226849 Eh
Thermal correction to Enthalpy 0.227793 Eh
Thermal correction to Gibbs Free Energy 0.162517 Eh
Sum of electronic and zero-point Energies -1575.121925 Eh
Sum of electronic and thermal Energies -1575.105579 Eh
Sum of electronic and thermal Enthalpies -1575.104635 Eh
Sum of electronic and thermal Free Energies -1575.169911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 1.4353 -1.0644 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3310 -125.0543 -100.2315 -6.7932 3.6009 4.2937

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