GENERAL INFO

Title: 000058621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 Cl 1 N 3 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: -1627.32602463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2118 5.5623 -6.2348 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3046 -178.4537 -174.8395 -32.6467 -21.5715 -18.2325

JOB |

Energies

Energy Value Units
SCF Done: -1627.32601578 Eh
Zero-point correction 0.452802 Eh
Thermal correction to Energy 0.481534 Eh
Thermal correction to Enthalpy 0.482479 Eh
Thermal correction to Gibbs Free Energy 0.387980 Eh
Sum of electronic and zero-point Energies -1626.873214 Eh
Sum of electronic and thermal Energies -1626.844481 Eh
Sum of electronic and thermal Enthalpies -1626.843537 Eh
Sum of electronic and thermal Free Energies -1626.938035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -5.5345 -6.2576 8.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7123 -175.4715 -175.8187 -32.2592 24.2267 17.1433

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