GENERAL INFO

Title: 000118911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1584.35112736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5356 -1.8476 4.7450 9.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4707 -163.1403 -130.8950 17.1854 -25.0860 -9.4102

JOB |

Energies

Energy Value Units
SCF Done: -1584.35112180 Eh
Zero-point correction 0.422026 Eh
Thermal correction to Energy 0.449632 Eh
Thermal correction to Enthalpy 0.450577 Eh
Thermal correction to Gibbs Free Energy 0.361913 Eh
Sum of electronic and zero-point Energies -1583.929096 Eh
Sum of electronic and thermal Energies -1583.901489 Eh
Sum of electronic and thermal Enthalpies -1583.900545 Eh
Sum of electronic and thermal Free Energies -1583.989209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7450 6.1695 0.9620 9.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2192 -126.4256 -164.4911 -27.8144 -15.2721 6.5490

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