GENERAL INFO

Title: 000042753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 F 5 N 2
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: -1413.03446872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6117 1.9018 0.8213 3.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5341 -96.1804 -103.4914 3.9996 1.2301 5.2880

JOB |

Energies

Energy Value Units
SCF Done: -1413.03449507 Eh
Zero-point correction 0.120465 Eh
Thermal correction to Energy 0.134911 Eh
Thermal correction to Enthalpy 0.135855 Eh
Thermal correction to Gibbs Free Energy 0.076694 Eh
Sum of electronic and zero-point Energies -1412.914030 Eh
Sum of electronic and thermal Energies -1412.899584 Eh
Sum of electronic and thermal Enthalpies -1412.898640 Eh
Sum of electronic and thermal Free Energies -1412.957801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7452 -1.8503 0.3935 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9635 -93.2837 -106.1381 -2.9830 1.2951 -1.4134

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