GENERAL INFO

Title: 000158669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 F 5 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: -1960.17885894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6784 -0.7827 -1.6387 5.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4262 -174.3736 -156.4772 2.2891 0.2216 8.4950

JOB |

Energies

Energy Value Units
SCF Done: -1960.17881358 Eh
Zero-point correction 0.200677 Eh
Thermal correction to Energy 0.224696 Eh
Thermal correction to Enthalpy 0.225641 Eh
Thermal correction to Gibbs Free Energy 0.145887 Eh
Sum of electronic and zero-point Energies -1959.978137 Eh
Sum of electronic and thermal Energies -1959.954117 Eh
Sum of electronic and thermal Enthalpies -1959.953173 Eh
Sum of electronic and thermal Free Energies -1960.032927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7289 0.8320 1.4594 5.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3583 -176.4693 -154.1250 -1.6751 0.7539 3.9491

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