GENERAL INFO

Title: 000004259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1377.84873486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7840 6.6393 -0.0607 10.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8453 -175.2545 -164.6008 -3.9856 -5.6344 3.9833

JOB |

Energies

Energy Value Units
SCF Done: -1377.84857684 Eh
Zero-point correction 0.422052 Eh
Thermal correction to Energy 0.448635 Eh
Thermal correction to Enthalpy 0.449579 Eh
Thermal correction to Gibbs Free Energy 0.364009 Eh
Sum of electronic and zero-point Energies -1377.426525 Eh
Sum of electronic and thermal Energies -1377.399942 Eh
Sum of electronic and thermal Enthalpies -1377.398998 Eh
Sum of electronic and thermal Free Energies -1377.484568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6869 6.7075 0.7741 10.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4024 -176.8413 -163.9898 -4.4418 -6.8238 1.9706

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