GENERAL INFO

Title: 000210202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 F 3 N 2 O 1
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: -1713.29995977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5309 0.4901 -1.4153 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9254 -154.9266 -155.2662 7.3114 -10.4100 12.7343

JOB |

Energies

Energy Value Units
SCF Done: -1713.29994496 Eh
Zero-point correction 0.294748 Eh
Thermal correction to Energy 0.317752 Eh
Thermal correction to Enthalpy 0.318696 Eh
Thermal correction to Gibbs Free Energy 0.238307 Eh
Sum of electronic and zero-point Energies -1713.005197 Eh
Sum of electronic and thermal Energies -1712.982193 Eh
Sum of electronic and thermal Enthalpies -1712.981249 Eh
Sum of electronic and thermal Free Energies -1713.061638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3486 -0.8343 -1.7799 4.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8614 -142.5529 -169.8443 -2.5509 -12.5673 0.8258

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