GENERAL INFO

Title: 000113607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1549.74859897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3040 -3.7323 -3.5100 14.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1632 -144.4173 -170.4424 13.3142 17.2657 -12.8606

JOB |

Energies

Energy Value Units
SCF Done: -1549.74855142 Eh
Zero-point correction 0.399633 Eh
Thermal correction to Energy 0.427503 Eh
Thermal correction to Enthalpy 0.428447 Eh
Thermal correction to Gibbs Free Energy 0.338962 Eh
Sum of electronic and zero-point Energies -1549.348918 Eh
Sum of electronic and thermal Energies -1549.321048 Eh
Sum of electronic and thermal Enthalpies -1549.320104 Eh
Sum of electronic and thermal Free Energies -1549.409590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1216 -4.7516 -2.9120 14.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7210 -149.9994 -167.4528 17.7190 15.0152 -16.1151

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