GENERAL INFO

Title: 000214900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F6NO
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: -1304.64128571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9284 -0.3546 -3.4964 4.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5456 -132.6499 -140.0571 -9.5479 -1.7115 3.2155

JOB |

Energies

Energy Value Units
SCF Done: -1304.64130134 Eh
Zero-point correction 0.211105 Eh
Thermal correction to Energy 0.230164 Eh
Thermal correction to Enthalpy 0.231108 Eh
Thermal correction to Gibbs Free Energy 0.160490 Eh
Sum of electronic and zero-point Energies -1304.430196 Eh
Sum of electronic and thermal Energies -1304.411138 Eh
Sum of electronic and thermal Enthalpies -1304.410193 Eh
Sum of electronic and thermal Free Energies -1304.480811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1747 3.2564 -0.8572 4.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1297 -138.5956 -134.5909 0.6667 -10.1881 -1.1806

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