GENERAL INFO

Title: 000131664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 N 3 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: -1662.76332591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6226 -5.1500 -6.8076 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5312 -176.3714 -171.7323 4.3416 19.2451 15.5894

JOB |

Energies

Energy Value Units
SCF Done: -1662.76323853 Eh
Zero-point correction 0.397471 Eh
Thermal correction to Energy 0.424101 Eh
Thermal correction to Enthalpy 0.425046 Eh
Thermal correction to Gibbs Free Energy 0.335130 Eh
Sum of electronic and zero-point Energies -1662.365768 Eh
Sum of electronic and thermal Energies -1662.339137 Eh
Sum of electronic and thermal Enthalpies -1662.338193 Eh
Sum of electronic and thermal Free Energies -1662.428109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 -6.3032 -5.7802 8.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7901 -168.8042 -178.6740 4.8101 17.1722 14.9083

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