GENERAL INFO

Title: 000218138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20FNO
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: -964.567866596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4986 -0.3718 -3.4824 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6157 -119.7751 -131.7334 4.5312 -5.7114 6.4952

JOB |

Energies

Energy Value Units
SCF Done: -964.567839982 Eh
Zero-point correction 0.342379 Eh
Thermal correction to Energy 0.361405 Eh
Thermal correction to Enthalpy 0.362349 Eh
Thermal correction to Gibbs Free Energy 0.291549 Eh
Sum of electronic and zero-point Energies -964.225461 Eh
Sum of electronic and thermal Energies -964.206435 Eh
Sum of electronic and thermal Enthalpies -964.205491 Eh
Sum of electronic and thermal Free Energies -964.276291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 2.6292 3.0544 4.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6258 -123.6891 -126.4532 6.9586 8.2642 -1.3094

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