GENERAL INFO

Title: 000297305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F6NO
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: -1228.47085151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6448 -1.9327 0.1825 8.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9812 -118.1960 -121.7113 2.8685 -0.1375 -0.0994

JOB |

Energies

Energy Value Units
SCF Done: -1228.47084169 Eh
Zero-point correction 0.196167 Eh
Thermal correction to Energy 0.215419 Eh
Thermal correction to Enthalpy 0.216363 Eh
Thermal correction to Gibbs Free Energy 0.147220 Eh
Sum of electronic and zero-point Energies -1228.274675 Eh
Sum of electronic and thermal Energies -1228.255423 Eh
Sum of electronic and thermal Enthalpies -1228.254479 Eh
Sum of electronic and thermal Free Energies -1228.323622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6280 -2.0154 0.0009 8.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6002 -118.0887 -121.7103 -2.0575 0.0064 -0.0615

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