GENERAL INFO

Title: 000039326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 F 3 N 1 O 3
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: -1538.19473733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7492 -1.1159 1.2838 2.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8875 -127.7272 -124.1358 6.5631 -3.8892 0.8645

JOB |

Energies

Energy Value Units
SCF Done: -1538.19473490 Eh
Zero-point correction 0.176316 Eh
Thermal correction to Energy 0.194439 Eh
Thermal correction to Enthalpy 0.195383 Eh
Thermal correction to Gibbs Free Energy 0.126455 Eh
Sum of electronic and zero-point Energies -1538.018419 Eh
Sum of electronic and thermal Energies -1538.000296 Eh
Sum of electronic and thermal Enthalpies -1537.999352 Eh
Sum of electronic and thermal Free Energies -1538.068280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7573 1.0278 -1.3447 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7628 -127.7720 -124.2486 -5.8446 4.9662 1.1891

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