GENERAL INFO

Title: 000121833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 2 N 3 O 3
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: -1325.81028768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3780 -3.4707 -0.4248 10.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4548 -162.0190 -155.1535 11.7818 2.1989 -0.2374

JOB |

Energies

Energy Value Units
SCF Done: -1325.81025183 Eh
Zero-point correction 0.397045 Eh
Thermal correction to Energy 0.423777 Eh
Thermal correction to Enthalpy 0.424721 Eh
Thermal correction to Gibbs Free Energy 0.337542 Eh
Sum of electronic and zero-point Energies -1325.413207 Eh
Sum of electronic and thermal Energies -1325.386475 Eh
Sum of electronic and thermal Enthalpies -1325.385531 Eh
Sum of electronic and thermal Free Energies -1325.472710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4478 -3.1425 1.0169 10.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7026 -161.1395 -155.6631 -11.6777 5.1332 1.5563

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