GENERAL INFO

Title: 000186434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 F 1 O 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: -942.647823006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2917 1.6710 0.0001 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4196 -108.8670 -132.7728 0.8245 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -942.647834414 Eh
Zero-point correction 0.245496 Eh
Thermal correction to Energy 0.260690 Eh
Thermal correction to Enthalpy 0.261634 Eh
Thermal correction to Gibbs Free Energy 0.203969 Eh
Sum of electronic and zero-point Energies -942.402339 Eh
Sum of electronic and thermal Energies -942.387145 Eh
Sum of electronic and thermal Enthalpies -942.386200 Eh
Sum of electronic and thermal Free Energies -942.443865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2780 1.7058 0.0001 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2847 -108.8111 -132.7730 0.8784 0.0002 0.0009

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