GENERAL INFO

Title: 000043815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 1 O 3
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: -1114.83539927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 -0.8818 -1.3448 1.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7450 -163.6672 -132.1722 -5.7266 -2.5676 2.3283

JOB |

Energies

Energy Value Units
SCF Done: -1114.83528349 Eh
Zero-point correction 0.351766 Eh
Thermal correction to Energy 0.371976 Eh
Thermal correction to Enthalpy 0.372920 Eh
Thermal correction to Gibbs Free Energy 0.300031 Eh
Sum of electronic and zero-point Energies -1114.483518 Eh
Sum of electronic and thermal Energies -1114.463307 Eh
Sum of electronic and thermal Enthalpies -1114.462363 Eh
Sum of electronic and thermal Free Energies -1114.535253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4489 -0.8411 -1.3891 1.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1286 -162.3987 -132.1384 -9.0671 -2.7307 0.4025

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