GENERAL INFO

Title: 000038958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 F 1 N 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: -907.871511598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0015 -3.3523 -0.1650 6.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0965 -122.4350 -126.5301 -11.5827 -1.4293 -0.6431

JOB |

Energies

Energy Value Units
SCF Done: -907.871466858 Eh
Zero-point correction 0.374042 Eh
Thermal correction to Energy 0.393051 Eh
Thermal correction to Enthalpy 0.393995 Eh
Thermal correction to Gibbs Free Energy 0.324358 Eh
Sum of electronic and zero-point Energies -907.497425 Eh
Sum of electronic and thermal Energies -907.478416 Eh
Sum of electronic and thermal Enthalpies -907.477472 Eh
Sum of electronic and thermal Free Energies -907.547108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7721 3.6745 0.0760 6.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8347 -124.4059 -126.4365 -12.6322 0.6717 0.5643

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