GENERAL INFO

Title: 000269825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174169
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: -1228.70258972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0005 2.1495 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2489 -139.1791 -153.9513 21.2424 -0.0037 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1228.70259034 Eh
Zero-point correction 0.293842 Eh
Thermal correction to Energy 0.315589 Eh
Thermal correction to Enthalpy 0.316533 Eh
Thermal correction to Gibbs Free Energy 0.239575 Eh
Sum of electronic and zero-point Energies -1228.408748 Eh
Sum of electronic and thermal Energies -1228.387002 Eh
Sum of electronic and thermal Enthalpies -1228.386058 Eh
Sum of electronic and thermal Free Energies -1228.463015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 2.1495 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2163 -139.2117 -154.0418 21.2885 0.0007 0.0004

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