GENERAL INFO

Title: 000063242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 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: -960.866667085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7645 2.6122 -1.3763 4.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6119 -120.3199 -111.9227 -7.0536 -3.6423 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -960.866659315 Eh
Zero-point correction 0.214969 Eh
Thermal correction to Energy 0.231059 Eh
Thermal correction to Enthalpy 0.232003 Eh
Thermal correction to Gibbs Free Energy 0.170701 Eh
Sum of electronic and zero-point Energies -960.651691 Eh
Sum of electronic and thermal Energies -960.635600 Eh
Sum of electronic and thermal Enthalpies -960.634656 Eh
Sum of electronic and thermal Free Energies -960.695959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8143 2.0958 -1.9860 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1208 -119.4978 -112.4575 -8.5234 -1.7822 2.1389

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