GENERAL INFO

Title: 000018140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 Cl 2 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: -2093.89603946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1683 1.8973 -0.7081 3.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2735 -189.7038 -204.4255 -0.8660 10.7280 -1.4350

JOB |

Energies

Energy Value Units
SCF Done: -2093.89603707 Eh
Zero-point correction 0.500069 Eh
Thermal correction to Energy 0.529082 Eh
Thermal correction to Enthalpy 0.530026 Eh
Thermal correction to Gibbs Free Energy 0.435249 Eh
Sum of electronic and zero-point Energies -2093.395969 Eh
Sum of electronic and thermal Energies -2093.366955 Eh
Sum of electronic and thermal Enthalpies -2093.366011 Eh
Sum of electronic and thermal Free Energies -2093.460788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1836 -0.6187 -1.9027 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2289 -202.8246 -189.4694 12.4275 3.7915 -1.0225

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