GENERAL INFO

Title: 000207616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 17 N 1 O 1
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: -2327.46225831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9990 5.7639 -1.9232 6.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6910 -185.4507 -184.5713 -34.0948 8.1711 0.7971

JOB |

Energies

Energy Value Units
SCF Done: -2327.46212711 Eh
Zero-point correction 0.258584 Eh
Thermal correction to Energy 0.292391 Eh
Thermal correction to Enthalpy 0.293335 Eh
Thermal correction to Gibbs Free Energy 0.191008 Eh
Sum of electronic and zero-point Energies -2327.203543 Eh
Sum of electronic and thermal Energies -2327.169737 Eh
Sum of electronic and thermal Enthalpies -2327.168792 Eh
Sum of electronic and thermal Free Energies -2327.271119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0139 -5.9745 -1.0781 6.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1993 -185.9389 -184.4607 -35.3565 -3.1731 -0.8997

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