GENERAL INFO

Title: 000089821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 F 3 N 1 O 1
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: -1466.50739285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 1.9380 -0.2105 2.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7919 -133.1018 -128.1872 -21.9692 -3.9952 -4.7558

JOB |

Energies

Energy Value Units
SCF Done: -1466.50745387 Eh
Zero-point correction 0.225876 Eh
Thermal correction to Energy 0.244419 Eh
Thermal correction to Enthalpy 0.245364 Eh
Thermal correction to Gibbs Free Energy 0.176009 Eh
Sum of electronic and zero-point Energies -1466.281578 Eh
Sum of electronic and thermal Energies -1466.263034 Eh
Sum of electronic and thermal Enthalpies -1466.262090 Eh
Sum of electronic and thermal Free Energies -1466.331445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5679 1.7330 0.3234 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9395 -128.0272 -127.6913 23.8411 -3.6908 3.3931

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