GENERAL INFO

Title: 000063478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 4 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: -1159.17845974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2350 0.1622 -0.0043 0.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3556 -138.1334 -117.2531 16.4981 -0.1964 0.2527

JOB |

Energies

Energy Value Units
SCF Done: -1159.17846307 Eh
Zero-point correction 0.198481 Eh
Thermal correction to Energy 0.216058 Eh
Thermal correction to Enthalpy 0.217002 Eh
Thermal correction to Gibbs Free Energy 0.150845 Eh
Sum of electronic and zero-point Energies -1158.979982 Eh
Sum of electronic and thermal Energies -1158.962405 Eh
Sum of electronic and thermal Enthalpies -1158.961461 Eh
Sum of electronic and thermal Free Energies -1159.027618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 -0.1693 -0.0018 0.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3867 -137.0934 -117.2545 17.3417 -0.1569 0.3296

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