GENERAL INFO

Title: 000086315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 1 N 1 O 4
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: -1454.32466177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5837 -1.9980 0.6506 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6156 -132.8776 -121.6165 -10.2472 7.9051 0.7140

JOB |

Energies

Energy Value Units
SCF Done: -1454.32470237 Eh
Zero-point correction 0.223826 Eh
Thermal correction to Energy 0.243312 Eh
Thermal correction to Enthalpy 0.244257 Eh
Thermal correction to Gibbs Free Energy 0.171972 Eh
Sum of electronic and zero-point Energies -1454.100877 Eh
Sum of electronic and thermal Energies -1454.081390 Eh
Sum of electronic and thermal Enthalpies -1454.080446 Eh
Sum of electronic and thermal Free Energies -1454.152730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5440 -0.2980 -2.1097 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8395 -123.2924 -131.0809 -2.4955 13.8181 -4.1620

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