GENERAL INFO

Title: 000226693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21FO
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: -796.345481714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7131 -3.1046 -0.0546 6.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0186 -103.9213 -108.6948 -13.3598 -0.1958 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -796.345411953 Eh
Zero-point correction 0.327569 Eh
Thermal correction to Energy 0.346120 Eh
Thermal correction to Enthalpy 0.347064 Eh
Thermal correction to Gibbs Free Energy 0.281614 Eh
Sum of electronic and zero-point Energies -796.017843 Eh
Sum of electronic and thermal Energies -795.999292 Eh
Sum of electronic and thermal Enthalpies -795.998348 Eh
Sum of electronic and thermal Free Energies -796.063798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5896 3.3224 -0.0366 6.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6074 -105.1567 -108.6927 -14.4346 0.0937 0.1826

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