GENERAL INFO

Title: 000156924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 F 2 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: -1303.81406290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 -5.8231 -1.1966 6.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0911 -156.2227 -156.6714 29.8573 9.2749 -1.0242

JOB |

Energies

Energy Value Units
SCF Done: -1303.81410409 Eh
Zero-point correction 0.296282 Eh
Thermal correction to Energy 0.319388 Eh
Thermal correction to Enthalpy 0.320332 Eh
Thermal correction to Gibbs Free Energy 0.239224 Eh
Sum of electronic and zero-point Energies -1303.517822 Eh
Sum of electronic and thermal Energies -1303.494717 Eh
Sum of electronic and thermal Enthalpies -1303.493772 Eh
Sum of electronic and thermal Free Energies -1303.574880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 5.8801 -0.2064 6.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7139 -157.7657 -156.2657 29.2213 -4.4729 0.5594

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