GENERAL INFO

Title: 000072938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 1 N 5 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: -1370.64082927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0027 5.9022 -1.2595 9.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5532 -157.5626 -161.8873 -8.5352 -5.1636 -1.7392

JOB |

Energies

Energy Value Units
SCF Done: -1370.64082403 Eh
Zero-point correction 0.366350 Eh
Thermal correction to Energy 0.393659 Eh
Thermal correction to Enthalpy 0.394603 Eh
Thermal correction to Gibbs Free Energy 0.305568 Eh
Sum of electronic and zero-point Energies -1370.274474 Eh
Sum of electronic and thermal Energies -1370.247165 Eh
Sum of electronic and thermal Enthalpies -1370.246221 Eh
Sum of electronic and thermal Free Energies -1370.335256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9203 6.0436 1.0221 9.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7497 -157.7944 -162.0150 9.1560 -5.4901 1.8944

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