GENERAL INFO

Title: 000198696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 1
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: -872.236364906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3475 1.5475 -0.3797 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7173 -112.1130 -127.7431 6.0087 -1.1952 0.2735

JOB |

Energies

Energy Value Units
SCF Done: -872.236374329 Eh
Zero-point correction 0.329150 Eh
Thermal correction to Energy 0.346709 Eh
Thermal correction to Enthalpy 0.347653 Eh
Thermal correction to Gibbs Free Energy 0.284757 Eh
Sum of electronic and zero-point Energies -871.907225 Eh
Sum of electronic and thermal Energies -871.889666 Eh
Sum of electronic and thermal Enthalpies -871.888722 Eh
Sum of electronic and thermal Free Energies -871.951617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3984 -1.4916 -0.2710 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3688 -111.8832 -127.6194 6.1091 1.3614 -0.3490

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