GENERAL INFO

Title: 000158446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 Cl 1 F 3 N 3 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: -1774.64134270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7840 -1.6108 -2.9092 5.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2556 -182.3635 -158.0824 -0.3397 -0.5412 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1774.64147280 Eh
Zero-point correction 0.206967 Eh
Thermal correction to Energy 0.230947 Eh
Thermal correction to Enthalpy 0.231891 Eh
Thermal correction to Gibbs Free Energy 0.151079 Eh
Sum of electronic and zero-point Energies -1774.434506 Eh
Sum of electronic and thermal Energies -1774.410526 Eh
Sum of electronic and thermal Enthalpies -1774.409582 Eh
Sum of electronic and thermal Free Energies -1774.490394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 3.3918 2.3480 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8826 -181.3003 -158.1986 -1.5549 -1.8426 6.7022

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