GENERAL INFO

Title: 000039042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 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: -1550.26753577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1533 -1.3521 -2.4953 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8491 -150.2459 -154.5294 5.9845 14.6518 -2.8386

JOB |

Energies

Energy Value Units
SCF Done: -1550.26748103 Eh
Zero-point correction 0.349897 Eh
Thermal correction to Energy 0.374684 Eh
Thermal correction to Enthalpy 0.375628 Eh
Thermal correction to Gibbs Free Energy 0.289148 Eh
Sum of electronic and zero-point Energies -1549.917584 Eh
Sum of electronic and thermal Energies -1549.892797 Eh
Sum of electronic and thermal Enthalpies -1549.891853 Eh
Sum of electronic and thermal Free Energies -1549.978333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0829 -1.4455 2.5029 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5308 -150.1353 -155.1545 -3.6212 15.3679 2.4528

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