GENERAL INFO

Title: 000041062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 O 4
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: -1684.03591805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5406 -1.9317 3.9804 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9974 -176.7996 -183.7568 -10.3721 23.9918 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -1684.03585388 Eh
Zero-point correction 0.422962 Eh
Thermal correction to Energy 0.450906 Eh
Thermal correction to Enthalpy 0.451850 Eh
Thermal correction to Gibbs Free Energy 0.358938 Eh
Sum of electronic and zero-point Energies -1683.612892 Eh
Sum of electronic and thermal Energies -1683.584948 Eh
Sum of electronic and thermal Enthalpies -1683.584004 Eh
Sum of electronic and thermal Free Energies -1683.676916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8000 -4.3104 -0.8045 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1334 -182.4077 -175.8886 26.6686 5.7542 -1.5734

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