GENERAL INFO

Title: 000155370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 3 N 1 O 2
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: -1085.83840654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2542 -1.2426 -0.4186 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6547 -123.7036 -126.0184 28.1954 12.1269 -0.1817

JOB |

Energies

Energy Value Units
SCF Done: -1085.83838400 Eh
Zero-point correction 0.303552 Eh
Thermal correction to Energy 0.325053 Eh
Thermal correction to Enthalpy 0.325997 Eh
Thermal correction to Gibbs Free Energy 0.251888 Eh
Sum of electronic and zero-point Energies -1085.534832 Eh
Sum of electronic and thermal Energies -1085.513331 Eh
Sum of electronic and thermal Enthalpies -1085.512387 Eh
Sum of electronic and thermal Free Energies -1085.586496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 -1.3189 0.1598 2.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1073 -124.3258 -125.4928 30.4307 1.3353 0.1567

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