GENERAL INFO

Title: 000245127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22FNO2
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: -1040.93600543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3970 -1.1216 0.6359 4.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5188 -127.1564 -140.0961 7.4278 0.2287 -15.1354

JOB |

Energies

Energy Value Units
SCF Done: -1040.93591982 Eh
Zero-point correction 0.366854 Eh
Thermal correction to Energy 0.389146 Eh
Thermal correction to Enthalpy 0.390090 Eh
Thermal correction to Gibbs Free Energy 0.314057 Eh
Sum of electronic and zero-point Energies -1040.569066 Eh
Sum of electronic and thermal Energies -1040.546774 Eh
Sum of electronic and thermal Enthalpies -1040.545829 Eh
Sum of electronic and thermal Free Energies -1040.621862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3832 -1.2064 -0.5724 4.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1942 -123.2827 -143.9432 -6.8680 1.4850 13.0319

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