GENERAL INFO

Title: 000120918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 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: -1040.88284943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9817 -1.9229 -1.3351 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8710 -122.7794 -131.3001 -10.4449 -1.2828 0.1523

JOB |

Energies

Energy Value Units
SCF Done: -1040.88284952 Eh
Zero-point correction 0.369146 Eh
Thermal correction to Energy 0.390292 Eh
Thermal correction to Enthalpy 0.391237 Eh
Thermal correction to Gibbs Free Energy 0.314064 Eh
Sum of electronic and zero-point Energies -1040.513703 Eh
Sum of electronic and thermal Energies -1040.492557 Eh
Sum of electronic and thermal Enthalpies -1040.491613 Eh
Sum of electronic and thermal Free Energies -1040.568786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 2.0620 -1.1191 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6283 -123.1142 -131.2345 -11.9449 -0.7955 0.1751

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