GENERAL INFO

Title: 000013989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 F 1 N 4 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: -1705.14949694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 2.0065 -3.7579 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0891 -162.6700 -181.0049 10.2354 -0.2071 5.3583

JOB |

Energies

Energy Value Units
SCF Done: -1705.14939223 Eh
Zero-point correction 0.422975 Eh
Thermal correction to Energy 0.448914 Eh
Thermal correction to Enthalpy 0.449858 Eh
Thermal correction to Gibbs Free Energy 0.363278 Eh
Sum of electronic and zero-point Energies -1704.726418 Eh
Sum of electronic and thermal Energies -1704.700478 Eh
Sum of electronic and thermal Enthalpies -1704.699534 Eh
Sum of electronic and thermal Free Energies -1704.786115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3606 -1.9467 -3.7730 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2386 -160.9687 -181.5788 8.5100 1.2218 -5.4284

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