GENERAL INFO

Title: 000068856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 F 1 N 3 O 4
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: -1795.66111670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7889 -2.4124 -0.4183 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0910 -183.9784 -165.6646 8.4877 11.8240 -7.4757

JOB |

Energies

Energy Value Units
SCF Done: -1795.66113540 Eh
Zero-point correction 0.335510 Eh
Thermal correction to Energy 0.362851 Eh
Thermal correction to Enthalpy 0.363796 Eh
Thermal correction to Gibbs Free Energy 0.272909 Eh
Sum of electronic and zero-point Energies -1795.325625 Eh
Sum of electronic and thermal Energies -1795.298284 Eh
Sum of electronic and thermal Enthalpies -1795.297340 Eh
Sum of electronic and thermal Free Energies -1795.388227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2355 2.5424 0.3158 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1799 -179.2505 -164.9752 -17.0738 -12.6955 -4.2911

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