GENERAL INFO

Title: 000048078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 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: -1514.31573896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9327 0.8293 4.8908 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6787 -136.9299 -155.8526 0.2416 0.9047 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -1514.31559882 Eh
Zero-point correction 0.377519 Eh
Thermal correction to Energy 0.400463 Eh
Thermal correction to Enthalpy 0.401407 Eh
Thermal correction to Gibbs Free Energy 0.323185 Eh
Sum of electronic and zero-point Energies -1513.938080 Eh
Sum of electronic and thermal Energies -1513.915136 Eh
Sum of electronic and thermal Enthalpies -1513.914191 Eh
Sum of electronic and thermal Free Energies -1513.992413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0203 -0.6050 -4.9063 5.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4565 -137.1681 -154.5452 0.6130 -0.1160 2.2925

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