GENERAL INFO

Title: 000018032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 3 N 2 O 3
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: -1210.25738248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1031 -4.3769 -0.0096 5.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5676 -121.6974 -132.2188 -4.2543 -0.0221 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1210.25738594 Eh
Zero-point correction 0.215601 Eh
Thermal correction to Energy 0.234381 Eh
Thermal correction to Enthalpy 0.235325 Eh
Thermal correction to Gibbs Free Energy 0.165943 Eh
Sum of electronic and zero-point Energies -1210.041785 Eh
Sum of electronic and thermal Energies -1210.023005 Eh
Sum of electronic and thermal Enthalpies -1210.022061 Eh
Sum of electronic and thermal Free Energies -1210.091443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1199 4.3649 -0.0080 5.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6939 -121.6002 -132.2189 -3.7884 0.0184 0.0074

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