GENERAL INFO

Title: 000178860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 F 3 N 2 O 4
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: -1557.80428545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6844 -0.8569 2.8601 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5764 -157.7305 -179.5349 -3.8297 -7.9457 -6.8432

JOB |

Energies

Energy Value Units
SCF Done: -1557.80417136 Eh
Zero-point correction 0.367572 Eh
Thermal correction to Energy 0.396348 Eh
Thermal correction to Enthalpy 0.397292 Eh
Thermal correction to Gibbs Free Energy 0.304040 Eh
Sum of electronic and zero-point Energies -1557.436600 Eh
Sum of electronic and thermal Energies -1557.407824 Eh
Sum of electronic and thermal Enthalpies -1557.406879 Eh
Sum of electronic and thermal Free Energies -1557.500132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8224 -4.4655 -2.5828 6.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0538 -150.8035 -177.5042 2.2161 11.8016 -0.5384

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