GENERAL INFO

Title: 000178955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 F 1 N 6 O 5
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: -1768.76054037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1135 -10.8072 -5.6091 12.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5373 -250.4512 -206.9768 -29.8224 -20.2332 3.8460

JOB |

Energies

Energy Value Units
SCF Done: -1768.76052689 Eh
Zero-point correction 0.452554 Eh
Thermal correction to Energy 0.485158 Eh
Thermal correction to Enthalpy 0.486102 Eh
Thermal correction to Gibbs Free Energy 0.386589 Eh
Sum of electronic and zero-point Energies -1768.307973 Eh
Sum of electronic and thermal Energies -1768.275369 Eh
Sum of electronic and thermal Enthalpies -1768.274425 Eh
Sum of electronic and thermal Free Energies -1768.373938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6839 12.1655 -1.9018 12.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2925 -244.4121 -213.7242 -33.2075 8.6936 -16.0357

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