GENERAL INFO

Title: 000255971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30F2O
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: -1091.70437784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7947 0.4035 -1.2514 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0587 -135.9820 -144.0089 -4.8135 -13.2880 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -1091.70437518 Eh
Zero-point correction 0.463833 Eh
Thermal correction to Energy 0.486965 Eh
Thermal correction to Enthalpy 0.487909 Eh
Thermal correction to Gibbs Free Energy 0.414252 Eh
Sum of electronic and zero-point Energies -1091.240543 Eh
Sum of electronic and thermal Energies -1091.217410 Eh
Sum of electronic and thermal Enthalpies -1091.216466 Eh
Sum of electronic and thermal Free Energies -1091.290123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8189 -0.4143 -1.2123 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3028 -135.9215 -143.5426 -4.5614 12.3743 -0.1008

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