GENERAL INFO

Title: 000193441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 F 2 O 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: -1087.20319910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0817 0.5147 1.0013 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5007 -126.7005 -144.3448 -16.9746 -1.6500 -0.5049

JOB |

Energies

Energy Value Units
SCF Done: -1087.20311158 Eh
Zero-point correction 0.391457 Eh
Thermal correction to Energy 0.412279 Eh
Thermal correction to Enthalpy 0.413223 Eh
Thermal correction to Gibbs Free Energy 0.342902 Eh
Sum of electronic and zero-point Energies -1086.811655 Eh
Sum of electronic and thermal Energies -1086.790833 Eh
Sum of electronic and thermal Enthalpies -1086.789889 Eh
Sum of electronic and thermal Free Energies -1086.860210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0842 0.3692 1.0559 3.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2456 -127.1178 -144.3149 -17.3756 -3.3773 1.4774

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