GENERAL INFO

Title: 000015856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 3 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.65826282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1620 3.8604 2.5229 15.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8270 -125.0895 -126.1385 -9.2000 7.4063 -6.1593

JOB |

Energies

Energy Value Units
SCF Done: -1165.65819643 Eh
Zero-point correction 0.382110 Eh
Thermal correction to Energy 0.405227 Eh
Thermal correction to Enthalpy 0.406171 Eh
Thermal correction to Gibbs Free Energy 0.327062 Eh
Sum of electronic and zero-point Energies -1165.276086 Eh
Sum of electronic and thermal Energies -1165.252969 Eh
Sum of electronic and thermal Enthalpies -1165.252025 Eh
Sum of electronic and thermal Free Energies -1165.331134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4327 -10.7199 3.4835 14.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2793 -96.4367 -125.3754 -37.6752 1.1053 5.3857

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