GENERAL INFO

Title: 000063479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 F 5 N 2 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: -1258.33969532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0202 -0.5651 0.0121 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1495 -145.7074 -119.8731 7.5632 -0.1542 0.3558

JOB |

Energies

Energy Value Units
SCF Done: -1258.33969441 Eh
Zero-point correction 0.190036 Eh
Thermal correction to Energy 0.208546 Eh
Thermal correction to Enthalpy 0.209490 Eh
Thermal correction to Gibbs Free Energy 0.140929 Eh
Sum of electronic and zero-point Energies -1258.149659 Eh
Sum of electronic and thermal Energies -1258.131148 Eh
Sum of electronic and thermal Enthalpies -1258.130204 Eh
Sum of electronic and thermal Free Energies -1258.198765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0161 0.5799 -0.0017 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0209 -145.6562 -119.8721 7.6167 -0.0759 0.3065

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