GENERAL INFO

Title: 000052711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 3 N 2 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: -1294.56898478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8127 -2.0341 -1.3843 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2834 -148.8037 -156.9784 20.0031 3.5562 4.5789

JOB |

Energies

Energy Value Units
SCF Done: -1294.56895402 Eh
Zero-point correction 0.367036 Eh
Thermal correction to Energy 0.392619 Eh
Thermal correction to Enthalpy 0.393563 Eh
Thermal correction to Gibbs Free Energy 0.307504 Eh
Sum of electronic and zero-point Energies -1294.201918 Eh
Sum of electronic and thermal Energies -1294.176335 Eh
Sum of electronic and thermal Enthalpies -1294.175391 Eh
Sum of electronic and thermal Free Energies -1294.261450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9292 -1.2952 -1.9252 3.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0656 -143.7053 -154.4881 25.0234 2.5380 5.5107

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