GENERAL INFO

Title: 000151115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 F 1 N 3 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: -1490.93447621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3385 -2.0684 -3.1601 7.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2672 -203.3271 -183.5883 -12.7190 18.9880 -2.8207

JOB |

Energies

Energy Value Units
SCF Done: -1490.93450279 Eh
Zero-point correction 0.416697 Eh
Thermal correction to Energy 0.444604 Eh
Thermal correction to Enthalpy 0.445549 Eh
Thermal correction to Gibbs Free Energy 0.359602 Eh
Sum of electronic and zero-point Energies -1490.517806 Eh
Sum of electronic and thermal Energies -1490.489898 Eh
Sum of electronic and thermal Enthalpies -1490.488954 Eh
Sum of electronic and thermal Free Energies -1490.574901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3755 2.0760 3.0801 7.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8852 -203.8570 -183.4587 11.7127 -19.6143 -1.3429

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