GENERAL INFO

Title: 000094389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 4 N 2 O 2
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: -1084.48522878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 4.4488 1.9939 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0466 -101.2419 -112.3630 -19.0126 6.1340 4.7198

JOB |

Energies

Energy Value Units
SCF Done: -1084.48522580 Eh
Zero-point correction 0.223202 Eh
Thermal correction to Energy 0.242455 Eh
Thermal correction to Enthalpy 0.243400 Eh
Thermal correction to Gibbs Free Energy 0.172636 Eh
Sum of electronic and zero-point Energies -1084.262024 Eh
Sum of electronic and thermal Energies -1084.242770 Eh
Sum of electronic and thermal Enthalpies -1084.241826 Eh
Sum of electronic and thermal Free Energies -1084.312590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6008 -4.4910 -1.9957 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0495 -101.5788 -112.2846 18.7974 -6.0181 4.5191

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