GENERAL INFO

Title: 000034847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 4 O 3
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: -1718.22256971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0956 -5.8378 0.7702 6.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2659 -171.0866 -176.5209 40.9339 -7.5258 -6.1327

JOB |

Energies

Energy Value Units
SCF Done: -1718.22255236 Eh
Zero-point correction 0.433083 Eh
Thermal correction to Energy 0.460523 Eh
Thermal correction to Enthalpy 0.461467 Eh
Thermal correction to Gibbs Free Energy 0.370174 Eh
Sum of electronic and zero-point Energies -1717.789470 Eh
Sum of electronic and thermal Energies -1717.762030 Eh
Sum of electronic and thermal Enthalpies -1717.761086 Eh
Sum of electronic and thermal Free Energies -1717.852378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8722 5.8898 -0.9330 6.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5550 -163.7240 -179.1396 41.2730 -4.8013 2.4076

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