GENERAL INFO

Title: 000051091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 3 N 5 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: -1530.55844515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7798 0.1285 -2.9157 3.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0901 -144.0272 -130.4122 -1.8650 9.1522 1.2738

JOB |

Energies

Energy Value Units
SCF Done: -1530.55839510 Eh
Zero-point correction 0.177137 Eh
Thermal correction to Energy 0.195690 Eh
Thermal correction to Enthalpy 0.196634 Eh
Thermal correction to Gibbs Free Energy 0.126214 Eh
Sum of electronic and zero-point Energies -1530.381258 Eh
Sum of electronic and thermal Energies -1530.362705 Eh
Sum of electronic and thermal Enthalpies -1530.361761 Eh
Sum of electronic and thermal Free Energies -1530.432182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7800 0.1658 -2.9140 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2877 -142.0824 -130.4332 -7.2246 -10.1880 -0.6458

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