GENERAL INFO

Title: 000031855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 2 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: -1567.27047635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1465 -4.5196 0.3935 5.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3538 -153.3142 -159.9697 -8.4056 4.6029 -2.5409

JOB |

Energies

Energy Value Units
SCF Done: -1567.27046241 Eh
Zero-point correction 0.346217 Eh
Thermal correction to Energy 0.371293 Eh
Thermal correction to Enthalpy 0.372237 Eh
Thermal correction to Gibbs Free Energy 0.288340 Eh
Sum of electronic and zero-point Energies -1566.924246 Eh
Sum of electronic and thermal Energies -1566.899169 Eh
Sum of electronic and thermal Enthalpies -1566.898225 Eh
Sum of electronic and thermal Free Energies -1566.982122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0696 4.5764 0.3412 5.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8172 -153.6106 -159.8482 -9.1601 -4.4892 2.2508

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