GENERAL INFO

Title: 000015670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 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: -944.802881683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 1.9133 0.0000 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2680 -119.8519 -140.7660 -1.2529 -0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -944.802881671 Eh
Zero-point correction 0.275463 Eh
Thermal correction to Energy 0.291471 Eh
Thermal correction to Enthalpy 0.292415 Eh
Thermal correction to Gibbs Free Energy 0.232157 Eh
Sum of electronic and zero-point Energies -944.527418 Eh
Sum of electronic and thermal Energies -944.511410 Eh
Sum of electronic and thermal Enthalpies -944.510466 Eh
Sum of electronic and thermal Free Energies -944.570725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 -1.9133 0.0000 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2692 -119.7237 -140.7660 -1.2395 0.0004 0.0011

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