GENERAL INFO

Title: 000042274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 F 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.63893222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1799 -1.6437 0.7411 2.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0767 -131.6842 -138.8395 7.1213 0.8358 -10.9500

JOB |

Energies

Energy Value Units
SCF Done: -1018.63894688 Eh
Zero-point correction 0.336975 Eh
Thermal correction to Energy 0.356126 Eh
Thermal correction to Enthalpy 0.357070 Eh
Thermal correction to Gibbs Free Energy 0.289750 Eh
Sum of electronic and zero-point Energies -1018.301971 Eh
Sum of electronic and thermal Energies -1018.282821 Eh
Sum of electronic and thermal Enthalpies -1018.281877 Eh
Sum of electronic and thermal Free Energies -1018.349197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2832 -1.6248 -0.5950 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6365 -130.4668 -140.6817 -6.0232 0.9227 10.2648

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