GENERAL INFO

Title: 000274591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClFN2
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: -1437.35332947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7735 1.1399 0.0081 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4037 -132.0553 -151.3599 2.6386 -0.2464 0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1437.35324994 Eh
Zero-point correction 0.260527 Eh
Thermal correction to Energy 0.279559 Eh
Thermal correction to Enthalpy 0.280503 Eh
Thermal correction to Gibbs Free Energy 0.210889 Eh
Sum of electronic and zero-point Energies -1437.092723 Eh
Sum of electronic and thermal Energies -1437.073691 Eh
Sum of electronic and thermal Enthalpies -1437.072747 Eh
Sum of electronic and thermal Free Energies -1437.142361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5763 1.4011 0.0044 2.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0633 -130.1031 -151.3583 7.5401 -0.0049 0.0082

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