GENERAL INFO

Title: 000068777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 2 O 2
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: -1531.29234872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1677 0.7665 -4.3234 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2945 -165.3754 -163.2974 -8.1281 11.5190 12.3088

JOB |

Energies

Energy Value Units
SCF Done: -1531.29225466 Eh
Zero-point correction 0.371505 Eh
Thermal correction to Energy 0.395199 Eh
Thermal correction to Enthalpy 0.396144 Eh
Thermal correction to Gibbs Free Energy 0.313832 Eh
Sum of electronic and zero-point Energies -1530.920750 Eh
Sum of electronic and thermal Energies -1530.897055 Eh
Sum of electronic and thermal Enthalpies -1530.896111 Eh
Sum of electronic and thermal Free Energies -1530.978423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 0.8383 -4.1309 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6624 -155.9571 -157.9496 16.6621 -5.9787 14.7045

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