GENERAL INFO

Title: 000294995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185836
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: -1228.70161690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0974 -0.0003 0.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5625 -149.3321 -151.3667 0.0034 9.7915 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1228.70155670 Eh
Zero-point correction 0.293813 Eh
Thermal correction to Energy 0.315548 Eh
Thermal correction to Enthalpy 0.316492 Eh
Thermal correction to Gibbs Free Energy 0.239675 Eh
Sum of electronic and zero-point Energies -1228.407744 Eh
Sum of electronic and thermal Energies -1228.386009 Eh
Sum of electronic and thermal Enthalpies -1228.385065 Eh
Sum of electronic and thermal Free Energies -1228.461881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0973 -0.0003 0.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1971 -149.3506 -149.7373 -0.0006 5.5602 -0.0007

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