GENERAL INFO

Title: 000200412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 1 N 2 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: -1499.00703804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7568 2.9797 -0.9817 5.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1431 -150.6173 -166.0536 10.9988 -1.2201 3.1685

JOB |

Energies

Energy Value Units
SCF Done: -1499.00707213 Eh
Zero-point correction 0.462442 Eh
Thermal correction to Energy 0.489047 Eh
Thermal correction to Enthalpy 0.489991 Eh
Thermal correction to Gibbs Free Energy 0.400271 Eh
Sum of electronic and zero-point Energies -1498.544630 Eh
Sum of electronic and thermal Energies -1498.518026 Eh
Sum of electronic and thermal Enthalpies -1498.517081 Eh
Sum of electronic and thermal Free Energies -1498.606801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8365 2.7812 -1.1569 5.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0709 -149.7545 -166.4274 8.5952 -1.4204 1.9444

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