GENERAL INFO

Title: 000294977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14F2N2O2
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: -1228.70594188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.0921 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8065 -152.3265 -156.1765 6.9513 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1228.70594430 Eh
Zero-point correction 0.294330 Eh
Thermal correction to Energy 0.316009 Eh
Thermal correction to Enthalpy 0.316954 Eh
Thermal correction to Gibbs Free Energy 0.240154 Eh
Sum of electronic and zero-point Energies -1228.411615 Eh
Sum of electronic and thermal Energies -1228.389935 Eh
Sum of electronic and thermal Enthalpies -1228.388991 Eh
Sum of electronic and thermal Free Energies -1228.465791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.0921 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7474 -152.3852 -156.2131 6.7471 0.0003 -0.0005

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