GENERAL INFO

Title: 000089361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 2 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: -1685.01513273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0168 -0.2180 -0.1596 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9433 -156.8100 -194.1443 6.8987 12.0767 4.9096

JOB |

Energies

Energy Value Units
SCF Done: -1685.01512435 Eh
Zero-point correction 0.430352 Eh
Thermal correction to Energy 0.458793 Eh
Thermal correction to Enthalpy 0.459737 Eh
Thermal correction to Gibbs Free Energy 0.367328 Eh
Sum of electronic and zero-point Energies -1684.584772 Eh
Sum of electronic and thermal Energies -1684.556332 Eh
Sum of electronic and thermal Enthalpies -1684.555388 Eh
Sum of electronic and thermal Free Energies -1684.647797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0065 -0.2774 0.2412 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8790 -157.3588 -192.7517 -5.4830 13.3080 -7.6539

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