GENERAL INFO

Title: 000158317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 2 N 2 O 2
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: -1151.35005612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 -3.0004 -2.7409 4.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2393 -114.7662 -137.5849 -13.8486 -9.4113 8.5503

JOB |

Energies

Energy Value Units
SCF Done: -1151.35003193 Eh
Zero-point correction 0.258551 Eh
Thermal correction to Energy 0.278382 Eh
Thermal correction to Enthalpy 0.279326 Eh
Thermal correction to Gibbs Free Energy 0.206568 Eh
Sum of electronic and zero-point Energies -1151.091481 Eh
Sum of electronic and thermal Energies -1151.071650 Eh
Sum of electronic and thermal Enthalpies -1151.070706 Eh
Sum of electronic and thermal Free Energies -1151.143464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 3.5182 -2.2689 4.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4085 -111.3342 -138.8556 -11.3406 6.2315 -5.5035

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