GENERAL INFO

Title: 000028081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 1 O 1
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: -1405.67990302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1364 1.5737 -0.9088 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1840 -165.6058 -147.1739 -9.6647 -3.2319 8.1923

JOB |

Energies

Energy Value Units
SCF Done: -1405.67984472 Eh
Zero-point correction 0.438725 Eh
Thermal correction to Energy 0.464712 Eh
Thermal correction to Enthalpy 0.465657 Eh
Thermal correction to Gibbs Free Energy 0.376249 Eh
Sum of electronic and zero-point Energies -1405.241119 Eh
Sum of electronic and thermal Energies -1405.215132 Eh
Sum of electronic and thermal Enthalpies -1405.214188 Eh
Sum of electronic and thermal Free Energies -1405.303596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 -1.9523 0.4660 2.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1487 -162.3683 -143.8264 11.8412 3.8596 5.3452

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