GENERAL INFO

Title: 000181717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1513.15760280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0280 -6.7014 -1.4894 8.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5859 -163.2964 -153.1889 19.8325 2.7233 -2.9734

JOB |

Energies

Energy Value Units
SCF Done: -1513.15754073 Eh
Zero-point correction 0.355688 Eh
Thermal correction to Energy 0.378303 Eh
Thermal correction to Enthalpy 0.379247 Eh
Thermal correction to Gibbs Free Energy 0.300225 Eh
Sum of electronic and zero-point Energies -1512.801853 Eh
Sum of electronic and thermal Energies -1512.779238 Eh
Sum of electronic and thermal Enthalpies -1512.778293 Eh
Sum of electronic and thermal Free Energies -1512.857316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7461 7.0508 0.4059 8.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1872 -165.2161 -152.4863 20.8247 2.9115 -0.6929

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